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

• ChemBase ID: 195917
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)NCCC
• Canonical SMILES: CCCNC(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C24H29N3O5/c1-6-8-26-24(28)27-18-14-23(32-5)21(30-3)12-16(18)10-19-17-13-22(31-4)20(29-2)11-15(17)7-9-25-19/h7,9,11-14H,6,8,10H2,1-5H3,(H2,26,27,28)
• InChIKey: LAMMIFMHZIKHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251827
• PubChem CID: 1799645

CALCULATED PROPERTIES

• Acid pKa: 13.543122
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5334842
• LogD (pH = 7.4): 3.0719645
• Log P: 3.0872464
• Molar Refractivity: 123.2265 cm^3
• Polarizability: 48.056725 Å^3
• Polar Surface Area: 90.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds