3-Isoquinolinecarboxylic acid, 2-(4-aminophenyl)-1,2-dihydro-1-oxo-7-(2-pyridinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-, methyl ester , CAS No.212500-02-2

CAS: 212500-02-2 Cat. No.: I667821 Molecular Weight: 567.6

Synonyms

T-1032 free base | GNI5R14CFD | UNII-GNI5R14CFD | 3-Isoquinolinecarboxylic acid, 2-(4-aminophenyl)-1,2-dihydro-1-oxo-7-(2-pyridinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-, methyl ester | NCGC00016052-01 | Lopac-T-7692 | Lopac0_001241 | BDBM50100662 | CCG-205

Storage

Room temperature

Specifications

Synonyms

T-1032 free base | GNI5R14CFD | UNII-GNI5R14CFD | 3-Isoquinolinecarboxylic acid, 2-(4-aminophenyl)-1, 2-dihydro-1-oxo-7-(2-pyridinylmethoxy)-4-(3, 4, 5-trimethoxyphenyl)-, methyl ester | NCGC00016052-01 | Lopac-T-7692 | Lopac0_001241 | BDBM50100662 | CCG-205

Storage

Room temperature

Product Properties

• ALogP: 4

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C2=C(N(C(=O)C3=C2C=CC(=C3)OCC4=CC=CC=N4)C5=CC=C(C=C5)N)C(=O)OC
• IUPAC Name: methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• InChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-N
• INCHI: 1S/C32H29N3O7/c1-38-26-15-19(16-27(39-2)30(26)40-3)28-24-13-12-23(42-18-21-7-5-6-14-34-21)17-25(24)31(36)35(29(28)32(37)41-4)22-10-8-20(33)9-11-22/h5-17H,18,33H2,1-4H3
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(N(C(=O)C3=C2C=CC(=C3)OCC4=CC=CC=N4)C5=CC=C(C=C5)N)C(=O)OC
• Molecular Weight: 567.6
• Reaxy-Rn: 9025889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9025889&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Isoquinolones and derivatives Pyridinecarboxylic acids Phenoxy compounds Aniline and substituted anilines Anisoles Methoxybenzenes Pyridinones Alkyl aryl ethers Methyl esters Heteroaromatic compounds Amino acids and derivatives Lactams Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyridine - Isoquinolone - Isoquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Anisole - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Pyridinone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Lactam - Amino acid or derivatives - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic oxide - Amine - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDE5A Tclin cGMP-specific 3',5'-cyclic phosphodiesterase (1 Activities)

Discover Target: PDE5A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 567.600 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 567.201 Da
• Monoisotopic Mass: 567.201 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 954.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1