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

• ChemBase ID: 190792
• Molecular Formular: C31H28N2O5
• Molecular Mass: 508.56442
• Monoisotopic Mass: 508.19982201
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C31H28N2O5/c1-35-27-15-20-12-13-32-26(24(20)17-29(27)37-3)14-21-16-28(36-2)30(38-4)18-25(21)33-31(34)23-11-7-9-19-8-5-6-10-22(19)23/h5-13,15-18H,14H2,1-4H3,(H,33,34)
• InChIKey: LMZWQZXRQHSOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246702
• PubChem CID: 1755575

CALCULATED PROPERTIES

• Acid pKa: 11.202523
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6073213
• LogD (pH = 7.4): 5.1460705
• Log P: 5.1614366
• Molar Refractivity: 147.5012 cm^3
• Polarizability: 58.51459 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds