N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225377
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ccc(cc1)OC)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)Cn1cc(C(=O)NCc2ccc(c(c2)OC)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H26N2O5/c1-32-20-11-8-18(9-12-20)16-29-17-23(21-6-4-5-7-22(21)27(29)31)26(30)28-15-19-10-13-24(33-2)25(14-19)34-3/h4-14,17H,15-16H2,1-3H3,(H,28,30)
• InChIKey: BVIPTIQEYLFKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281287
• PubChem CID: 56763582

CALCULATED PROPERTIES

• Acid pKa: 14.711817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4316447
• LogD (pH = 7.4): 3.4316587
• Log P: 3.431659
• Molar Refractivity: 129.6654 cm^3
• Polarizability: 49.40817 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds