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

• ChemBase ID: 197844
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)COc1ccccc1
• Canonical SMILES: COc1cc(NC(=O)COc2ccccc2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H28N2O6/c1-32-24-13-18-10-11-29-23(21(18)15-26(24)34-3)12-19-14-25(33-2)27(35-4)16-22(19)30-28(31)17-36-20-8-6-5-7-9-20/h5-11,13-16H,12,17H2,1-4H3,(H,30,31)
• InChIKey: MSQDRWZUFPPJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253754
• PubChem CID: 1752030

CALCULATED PROPERTIES

• Acid pKa: 12.541073
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2805057
• LogD (pH = 7.4): 3.8193822
• Log P: 3.834689
• Molar Refractivity: 136.3426 cm^3
• Polarizability: 53.50987 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds