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Synonyms
1,4-Benzenedicarboxamide, N1-[(3-endo)-8-[5-(cyclopropylcarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-3-yl]-2-methyl-5-[[(1R)-1-methylpropyl]amino]-
Shipped In
Ice chest + Ice pads
Specifications Synonyms
1, 4-Benzenedicarboxamide, N1-[(3-endo)-8-[5-(cyclopropylcarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-3-yl]-2-methyl-5-[[(1R)-1-methylpropyl]amino]-
Specifications & Purity
≥98%
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers Pubchem Sid 488201883 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/488201883 Canonical Smiles CCC(C)NC1=C(C=C(C(=C1)C(=O)NC2CC3CCC(C2)N3C4=NC=C(C=C4)C(=O)C5CC5)C)C(=O)N IUPAC Name 2-[[(2R)-butan-2-yl]amino]-4-N-[8-[5-(cyclopropanecarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide InChIKey LHGWWAFKVCIILM-LAQKFSSHSA-N INCHI 1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m1/s1 Isomeric SMILES CC[C@@H](C)NC1=C(C=C(C(=C1)C(=O)NC2CC3CCC(C2)N3C4=NC=C(C=C4)C(=O)C5CC5)C)C(=O)N Molecular Weight 503.64 Reaxy-Rn 24933735 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24933735&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.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
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View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Benzenoids Class Benzene and substituted derivatives Subclass Benzoic acids and derivatives Intermediate Tree Nodes Benzamides Direct Parent Anthranilamides Alternative Parents 2-aminobenzamides o-Toluamides m-Toluamides Tropane alkaloids Aminotoluenes Aniline and substituted anilines Aryl alkyl ketones Phenylalkylamines Benzoyl derivatives Dialkylarylamines Aminopyridines and derivatives Secondary alkylarylamines Piperidines Imidolactams Vinylogous amides Pyrrolidines Heteroaromatic compounds Amino acids and derivatives Primary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Tropane alkaloid - Toluamide - M-toluamide - O-toluamide - Benzoyl - Aminotoluene - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Aryl alkyl ketone - Aryl ketone - Aminopyridine - Secondary aliphatic/aromatic amine - Toluene - Piperidine - Pyridine - Imidolactam - Heteroaromatic compound - Pyrrolidine - Vinylogous amide - Amino acid or derivatives - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Ketone - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solubility DMSO 100 mg/mL Water <1 mg/mL Ethanol <1 mg/mL Molecular Weight 503.600 g/mol XLogP3 4.700 Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 9 Exact Mass 503.29 Da Monoisotopic Mass 503.29 Da Topological Polar Surface Area 117.000 Ų Heavy Atom Count 37 Formal Charge 0 Complexity 848.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 1 Undefined Atom Stereocenter Count 2 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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