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

• ChemBase ID: 191750
• Molecular Formular: C28H28N2O5S
• Molecular Mass: 504.59732
• Monoisotopic Mass: 504.17189301
• SMILES: C(=O)(c1c(SC)cccc1)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccccc1SC
• InChI: InChI=1S/C28H28N2O5S/c1-32-23-13-17-10-11-29-22(20(17)15-25(23)34-3)12-18-14-24(33-2)26(35-4)16-21(18)30-28(31)19-8-6-7-9-27(19)36-5/h6-11,13-16H,12H2,1-5H3,(H,30,31)
• InChIKey: ZDXHIOQMWHOHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247660
• PubChem CID: 1283103

CALCULATED PROPERTIES

• Acid pKa: 11.124716
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2460623
• LogD (pH = 7.4): 4.784798
• Log P: 4.800177
• Molar Refractivity: 143.8099 cm^3
• Polarizability: 55.859314 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds