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

• ChemBase ID: 195231
• Molecular Formular: C33H38N2O5
• Molecular Mass: 542.66522
• Monoisotopic Mass: 542.27807233
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: COc1cc(NC(=O)C(c2ccc(cc2)CC(C)C)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C33H38N2O5/c1-20(2)14-22-8-10-23(11-9-22)21(3)33(36)35-27-19-32(40-7)30(38-5)17-25(27)15-28-26-18-31(39-6)29(37-4)16-24(26)12-13-34-28/h8-13,16-21H,14-15H2,1-7H3,(H,35,36)
• InChIKey: AAJVGYHGHHNDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251141
• PubChem CID: 3332130

CALCULATED PROPERTIES

• Acid pKa: 13.730239
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.8304567
• LogD (pH = 7.4): 6.369383
• Log P: 6.3846893
• Molar Refractivity: 158.4687 cm^3
• Polarizability: 61.97755 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds