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

• ChemBase ID: 191563
• Molecular Formular: C31H33N3O7S
• Molecular Mass: 591.67462
• Monoisotopic Mass: 591.20392141
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2c(Cc3c4cc(c(cc4ccn3)OC)OC)cc(c(c2)OC)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1cc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C31H33N3O7S/c1-38-27-16-20-12-13-32-25(23(20)18-29(27)40-3)15-21-17-28(39-2)30(41-4)19-24(21)33-31(35)26-11-8-14-34(26)42(36,37)22-9-6-5-7-10-22/h5-7,9-10,12-13,16-19,26H,8,11,14-15H2,1-4H3,(H,33,35)
• InChIKey: IHNACKDFLXNPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247473
• PubChem CID: 3743721

CALCULATED PROPERTIES

• Acid pKa: 13.044938
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.1092935
• LogD (pH = 7.4): 3.648191
• Log P: 3.663497
• Molar Refractivity: 159.117 cm^3
• Polarizability: 62.909958 Å^3
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds