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

• ChemBase ID: 194234
• Molecular Formular: C29H31N3O7
• Molecular Mass: 533.57234
• Monoisotopic Mass: 533.21620035
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H31N3O7/c1-34-23-8-7-19(14-26(23)37-4)31-29(33)32-21-16-28(39-6)25(36-3)13-18(21)11-22-20-15-27(38-5)24(35-2)12-17(20)9-10-30-22/h7-10,12-16H,11H2,1-6H3,(H2,31,32,33)
• InChIKey: YVJVZNCHZKXOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250144
• PubChem CID: 3774371

CALCULATED PROPERTIES

• Acid pKa: 11.563259
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.3563988
• LogD (pH = 7.4): 3.8948328
• Log P: 3.910142
• Molar Refractivity: 148.4387 cm^3
• Polarizability: 57.15531 Å^3
• Polar Surface Area: 109.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds