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

• ChemBase ID: 192594
• Molecular Formular: C31H30N2O7S
• Molecular Mass: 574.6441
• Monoisotopic Mass: 574.17737231
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OC)cccc2)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(c3c2cccc3)OC)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C31H30N2O7S/c1-36-26-10-11-31(22-9-7-6-8-21(22)26)41(34,35)33-24-18-30(40-5)28(38-3)16-20(24)14-25-23-17-29(39-4)27(37-2)15-19(23)12-13-32-25/h6-13,15-18,33H,14H2,1-5H3
• InChIKey: BMMLSPGYNLVQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248504
• PubChem CID: 1784326

CALCULATED PROPERTIES

• Acid pKa: 7.735884
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.839041
• LogD (pH = 7.4): 4.2385135
• Log P: 4.29544
• Molar Refractivity: 155.2631 cm^3
• Polarizability: 63.248875 Å^3
• Polar Surface Area: 105.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds