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

• ChemBase ID: 191558
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: c1(NC(=O)c2ccccc2)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H26N2O5/c1-31-23-13-18-10-11-28-22(20(18)15-25(23)33-3)12-19-14-24(32-2)26(34-4)16-21(19)29-27(30)17-8-6-5-7-9-17/h5-11,13-16H,12H2,1-4H3,(H,29,30)
• InChIKey: FOUDLWAHEGSUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247468
• PubChem CID: 992702

CALCULATED PROPERTIES

• Acid pKa: 11.400746
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.617844
• LogD (pH = 7.4): 4.156618
• Log P: 4.17196
• Molar Refractivity: 131.051 cm^3
• Polarizability: 50.970856 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds