N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3,4-dimethoxybenzamide

• ChemBase ID: 193433
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2ccc(c(c2)OC)OC)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C29H30N2O7/c1-33-23-8-7-18(13-24(23)34-2)29(32)31-21-16-28(38-6)26(36-4)14-19(21)11-22-20-15-27(37-5)25(35-3)12-17(20)9-10-30-22/h7-10,12-16H,11H2,1-6H3,(H,31,32)
• InChIKey: SEKFUTYFZBNRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3,4-dimethoxybenzamide

Database IDs

• PubChem SID: 164249343
• PubChem CID: 1796027

CALCULATED PROPERTIES

• Acid pKa: 11.450176
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.3025017
• LogD (pH = 7.4): 3.84128
• Log P: 3.8566175
• Molar Refractivity: 143.9774 cm^3
• Polarizability: 56.004536 Å^3
• Polar Surface Area: 97.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds