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

• ChemBase ID: 192805
• Molecular Formular: C31H29N3O5
• Molecular Mass: 523.57906
• Monoisotopic Mass: 523.21072104
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Nc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(NC(=O)Nc2cccc3c2cccc3)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C31H29N3O5/c1-36-27-15-20-12-13-32-26(23(20)17-29(27)38-3)14-21-16-28(37-2)30(39-4)18-25(21)34-31(35)33-24-11-7-9-19-8-5-6-10-22(19)24/h5-13,15-18H,14H2,1-4H3,(H2,33,34,35)
• InChIKey: MTBABACQBXEMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248715
• PubChem CID: 1784516

CALCULATED PROPERTIES

• Acid pKa: 11.238102
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.6612177
• LogD (pH = 7.4): 5.1996207
• Log P: 5.214961
• Molar Refractivity: 151.9625 cm^3
• Polarizability: 59.644627 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