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

• ChemBase ID: 191249
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(NC(=O)/C=C/c2ccccc2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C29H28N2O5/c1-33-25-15-20-12-13-30-24(22(20)17-27(25)35-3)14-21-16-26(34-2)28(36-4)18-23(21)31-29(32)11-10-19-8-6-5-7-9-19/h5-13,15-18H,14H2,1-4H3,(H,31,32)/b11-10+
• InChIKey: RPBJCYRMZMIHEU-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247159
• PubChem CID: 1769566

CALCULATED PROPERTIES

• Acid pKa: 14.457649
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1230845
• LogD (pH = 7.4): 4.6619163
• Log P: 4.6772175
• Molar Refractivity: 140.7967 cm^3
• Polarizability: 54.51728 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds