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

• ChemBase ID: 191792
• Molecular Formular: C33H30N2O6
• Molecular Mass: 550.6011
• Monoisotopic Mass: 550.21038669
• SMILES: c1(NC(=O)c2ccc(Oc3ccccc3)cc2)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2ccc(cc2)Oc2ccccc2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C33H30N2O6/c1-37-29-17-22-14-15-34-28(26(22)19-31(29)39-3)16-23-18-30(38-2)32(40-4)20-27(23)35-33(36)21-10-12-25(13-11-21)41-24-8-6-5-7-9-24/h5-15,17-20H,16H2,1-4H3,(H,35,36)
• InChIKey: OXPNQLGZEQXLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247702
• PubChem CID: 3349508

CALCULATED PROPERTIES

• Acid pKa: 11.507478
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.1181316
• LogD (pH = 7.4): 5.656914
• Log P: 5.672247
• Molar Refractivity: 157.2918 cm^3
• Polarizability: 61.30095 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds