N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

• ChemBase ID: 192653
• Molecular Formular: C32H34N4O8S
• Molecular Mass: 634.69936
• Monoisotopic Mass: 634.20973507
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)Nc1c(Cc3c4cc(c(cc4ccn3)OC)OC)cc(c(c1)OC)OC)cc2)CC)CC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NS(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)n2CC)CC
• InChI: InChI=1S/C32H34N4O8S/c1-7-35-26-10-9-21(16-23(26)31(37)36(8-2)32(35)38)45(39,40)34-24-18-30(44-6)28(42-4)15-20(24)13-25-22-17-29(43-5)27(41-3)14-19(22)11-12-33-25/h9-12,14-18,34H,7-8,13H2,1-6H3
• InChIKey: JYCXKNSAZAEWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
• IUPAC Traditional name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide

Database IDs

• PubChem SID: 164248563
• PubChem CID: 3525543

CALCULATED PROPERTIES

• Acid pKa: 7.723302
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.5822203
• LogD (pH = 7.4): 2.9782732
• Log P: 3.036902
• Molar Refractivity: 167.5776 cm^3
• Polarizability: 65.76147 Å^3
• Polar Surface Area: 136.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds