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

• ChemBase ID: 192785
• Molecular Formular: C28H29N3O6
• Molecular Mass: 503.54636
• Monoisotopic Mass: 503.20563566
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C28H29N3O6/c1-33-20-8-6-19(7-9-20)30-28(32)31-22-16-27(37-5)25(35-3)14-18(22)12-23-21-15-26(36-4)24(34-2)13-17(21)10-11-29-23/h6-11,13-16H,12H2,1-5H3,(H2,30,31,32)
• InChIKey: ABRFDVUJFVHWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248695
• PubChem CID: 1784508

CALCULATED PROPERTIES

• Acid pKa: 11.665718
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.51407
• LogD (pH = 7.4): 4.0525103
• Log P: 4.067813
• Molar Refractivity: 141.9755 cm^3
• Polarizability: 54.63092 Å^3
• Polar Surface Area: 100.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds