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

• ChemBase ID: 192265
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc(ccc1)C
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C28H28N2O5/c1-17-7-6-8-19(11-17)28(31)30-22-16-27(35-5)25(33-3)14-20(22)12-23-21-15-26(34-4)24(32-2)13-18(21)9-10-29-23/h6-11,13-16H,12H2,1-5H3,(H,30,31)
• InChIKey: RNOMQAXUUMSSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248175
• PubChem CID: 1776390

CALCULATED PROPERTIES

• Acid pKa: 11.426894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1312656
• LogD (pH = 7.4): 4.6700416
• Log P: 4.6853814
• Molar Refractivity: 136.0922 cm^3
• Polarizability: 52.73623 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