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

• ChemBase ID: 196606
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1ccccc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H27N3O5/c1-32-23-13-17-10-11-28-22(20(17)15-25(23)34-3)12-18-14-24(33-2)26(35-4)16-21(18)30-27(31)29-19-8-6-5-7-9-19/h5-11,13-16H,12H2,1-4H3,(H2,29,30,31)
• InChIKey: NIQFJQXCCDPEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252516
• PubChem CID: 1749232

CALCULATED PROPERTIES

• Acid pKa: 11.518084
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6717412
• LogD (pH = 7.4): 4.210172
• Log P: 4.2254844
• Molar Refractivity: 135.5123 cm^3
• Polarizability: 52.11473 Å^3
• Polar Surface Area: 90.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds