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4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide , CAS No.D668686

CAS: D668686 Cat. No.: D668686 Molecular Weight: 489.6
COA
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide - CAS No(D668686) by Aladdin Scientific
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Synonyms
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide | 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide | MLS-0095036.0001 | SMR000194877 | MLS000573375 | 4-(3,4-dihydro-2(1H)-isoquino
Storage
Room temperature
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Status
Price
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1mg
D668686-1mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

$571.90

$999.90
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5mg
D668686-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

$1,999.90

$2,999.90
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews
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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
4-(3, 4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide | 4-(3, 4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide | MLS-0095036.0001 | SMR000194877 | MLS000573375 | 4-(3, 4-dihydro-2(1H)-isoquino
Storage
Room temperature
Product Properties
ALogP4.1
Names and Identifiers
Canonical SmilesC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)CN4CCC5=CC=CC=C5C4
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
InChIKeyZWLIOLNWONUVEB-UHFFFAOYSA-N
INCHI1S/C28H31N3O3S/c32-28(29-26-12-14-27(15-13-26)35(33,34)31-17-4-1-5-18-31)24-10-8-22(9-11-24)20-30-19-16-23-6-2-3-7-25(23)21-30/h2-3,6-15H,1,4-5,16-21H2,(H,29,32)
Isomeric SMILES C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)CN4CCC5=CC=CC=C5C4
Molecular Weight 489.6
Reaxy-Rn 27497827
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27497827&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
SubclassBenzylisoquinolines
Intermediate Tree Nodes Not available
Direct ParentBenzylisoquinolines
Alternative Parents Benzanilides  Tetrahydroisoquinolines  Benzenesulfonamides  Benzamides  Benzenesulfonyl compounds  Phenylmethylamines  Benzoyl derivatives  Benzylamines  Aralkylamines  Piperidines  Organosulfonamides  Sulfonyls  Trialkylamines  Amino acids and derivatives  Secondary carboxylic acid amides  Azacyclic compounds  Organooxygen compounds  Organopnictogen compounds  Hydrocarbon derivatives  Organic oxides  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Benzylisoquinoline - Benzanilide - Aromatic anilide - Benzenesulfonamide - Tetrahydroisoquinoline - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Piperidine - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
TNF Tclin Tumor necrosis factor (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
NOD1 Tchem Nucleotide-binding oligomerization domain-containing protein 1 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
TNF Tclin TNF-alpha (1897 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BJ (6930 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTT Tchem Huntingtin (19182 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NOD1 Tchem Nucleotide-binding oligomerization domain-containing protein 1 (1322 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMN1 Tchem Survival motor neuron protein (34246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
microRNA 21 (64692 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mapt Microtubule-associated protein tau (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FTL Ferritin light chain (43324 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight489.600 g/mol
XLogP34.100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass489.209 Da
Monoisotopic Mass489.209 Da
Topological Polar Surface Area78.100 Ų
Heavy Atom Count35
Formal Charge0
Complexity791.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

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