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

• ChemBase ID: 191232
• Molecular Formular: C27H25BrN2O5
• Molecular Mass: 537.4018
• Monoisotopic Mass: 536.09468391
• SMILES: C(=O)(c1c(Br)cccc1)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C27H25BrN2O5/c1-32-23-12-16-9-10-29-22(19(16)14-25(23)34-3)11-17-13-24(33-2)26(35-4)15-21(17)30-27(31)18-7-5-6-8-20(18)28/h5-10,12-15H,11H2,1-4H3,(H,30,31)
• InChIKey: YUILNPQOPRWKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247142
• PubChem CID: 1517073

CALCULATED PROPERTIES

• Acid pKa: 11.01266
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.3865976
• LogD (pH = 7.4): 4.9253106
• Log P: 4.9407125
• Molar Refractivity: 138.6738 cm^3
• Polarizability: 53.666004 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