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

• ChemBase ID: 192268
• Molecular Formular: C27H24Cl2N2O5
• Molecular Mass: 527.39586
• Monoisotopic Mass: 526.10622724
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C27H24Cl2N2O5/c1-33-23-11-15-7-8-30-22(18(15)13-25(23)35-3)10-17-12-24(34-2)26(36-4)14-21(17)31-27(32)16-5-6-19(28)20(29)9-16/h5-9,11-14H,10H2,1-4H3,(H,31,32)
• InChIKey: JTKGMBWRADIFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248178
• PubChem CID: 1776392

CALCULATED PROPERTIES

• Acid pKa: 11.250649
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.8259335
• LogD (pH = 7.4): 5.36469
• Log P: 5.380049
• Molar Refractivity: 140.6606 cm^3
• Polarizability: 54.746414 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