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

• ChemBase ID: 197463
• Molecular Formular: C29H30N2O5
• Molecular Mass: 486.5589
• Monoisotopic Mass: 486.21547207
• SMILES: c1(NC(=O)c2ccc(cc2)CC)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: CCc1ccc(cc1)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C29H30N2O5/c1-6-18-7-9-19(10-8-18)29(32)31-23-17-28(36-5)26(34-3)15-21(23)13-24-22-16-27(35-4)25(33-2)14-20(22)11-12-30-24/h7-12,14-17H,6,13H2,1-5H3,(H,31,32)
• InChIKey: WFRBSQHHMFVGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253373
• PubChem CID: 1751154

CALCULATED PROPERTIES

• Acid pKa: 11.531145
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.5758343
• LogD (pH = 7.4): 5.114619
• Log P: 5.12995
• Molar Refractivity: 140.6932 cm^3
• Polarizability: 54.578938 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds