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

• ChemBase ID: 191313
• Molecular Formular: C27H26ClN3O5
• Molecular Mass: 507.96544
• Monoisotopic Mass: 507.15609863
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C27H26ClN3O5/c1-33-23-11-16-8-9-29-22(20(16)14-25(23)35-3)10-17-12-24(34-2)26(36-4)15-21(17)31-27(32)30-19-7-5-6-18(28)13-19/h5-9,11-15H,10H2,1-4H3,(H2,30,31,32)
• InChIKey: UHDYXJCCGNGMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247223
• PubChem CID: 1517283

CALCULATED PROPERTIES

• Acid pKa: 11.40165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.275786
• LogD (pH = 7.4): 4.814207
• Log P: 4.8295293
• Molar Refractivity: 140.3171 cm^3
• Polarizability: 53.981556 Å^3
• Polar Surface Area: 90.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds