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

• ChemBase ID: 192003
• Molecular Formular: C31H34N2O6
• Molecular Mass: 530.61146
• Monoisotopic Mass: 530.24168682
• SMILES: c1(NC(=O)c2ccc(cc2)OCCCC)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C31H34N2O6/c1-6-7-14-39-23-10-8-20(9-11-23)31(34)33-25-19-30(38-5)28(36-3)17-22(25)15-26-24-18-29(37-4)27(35-2)16-21(24)12-13-32-26/h8-13,16-19H,6-7,14-15H2,1-5H3,(H,33,34)
• InChIKey: VZDSMDGFSRMWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247913
• PubChem CID: 3832166

CALCULATED PROPERTIES

• Acid pKa: 11.57587
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.784072
• LogD (pH = 7.4): 5.3228593
• Log P: 5.3381877
• Molar Refractivity: 151.3878 cm^3
• Polarizability: 59.010452 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds