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

• ChemBase ID: 198298
• Molecular Formular: C30H32N2O5
• Molecular Mass: 500.58548
• Monoisotopic Mass: 500.23112213
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C30H32N2O5/c1-6-22(19-10-8-7-9-11-19)30(33)32-24-18-29(37-5)27(35-3)16-21(24)14-25-23-17-28(36-4)26(34-2)15-20(23)12-13-31-25/h7-13,15-18,22H,6,14H2,1-5H3,(H,32,33)
• InChIKey: NQCRBICRTDAJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254208
• PubChem CID: 3250451

CALCULATED PROPERTIES

• Acid pKa: 13.718713
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.585448
• LogD (pH = 7.4): 5.1243734
• Log P: 5.1396804
• Molar Refractivity: 144.2779 cm^3
• Polarizability: 56.524742 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds