5-[(4-chlorophenyl)methoxy]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 224563
• Molecular Formular: C24H23ClN2O5
• Molecular Mass: 454.90282
• Monoisotopic Mass: 454.12954953
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(=O)c(c[nH]1)OCc1ccc(Cl)cc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1[nH]cc(c(=O)c1)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H23ClN2O5/c1-30-21-9-16-7-8-27(13-17(16)10-22(21)31-2)24(29)19-11-20(28)23(12-26-19)32-14-15-3-5-18(25)6-4-15/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,26,28)
• InChIKey: PYUHCJOFRUPKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methoxy]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[(4-chlorophenyl)methoxy]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-4-one

Database IDs

• PubChem SID: 164280473
• PubChem CID: 52905093

CALCULATED PROPERTIES

• Acid pKa: 7.3866773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.179782
• LogD (pH = 7.4): 2.8982422
• Log P: 3.1853275
• Molar Refractivity: 123.5219 cm^3
• Polarizability: 46.43272 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds