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

• ChemBase ID: 226243
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cn(CC(C)C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C23H26N2O4/c1-15(2)13-25-14-19(17-7-5-6-8-18(17)23(25)27)22(26)24-12-16-9-10-20(28-3)21(11-16)29-4/h5-11,14-15H,12-13H2,1-4H3,(H,24,26)
• InChIKey: CDFHQNZYQUHSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282153
• PubChem CID: 71692203

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.934579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1091459
• LogD (pH = 7.4): 3.10916
• Log P: 3.1091602
• Molar Refractivity: 112.3338 cm^3
• Polarizability: 42.82378 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds