2-(4-chlorophenoxy)-N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}acetamide

• ChemBase ID: 195261
• Molecular Formular: C28H27ClN2O6
• Molecular Mass: 522.97678
• Monoisotopic Mass: 522.15576427
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)COc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(NC(=O)COc2ccc(cc2)Cl)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H27ClN2O6/c1-33-24-12-17-9-10-30-23(21(17)14-26(24)35-3)11-18-13-25(34-2)27(36-4)15-22(18)31-28(32)16-37-20-7-5-19(29)6-8-20/h5-10,12-15H,11,16H2,1-4H3,(H,31,32)
• InChIKey: RPTYGFOCLSKSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251171
• PubChem CID: 1748589

CALCULATED PROPERTIES

• Acid pKa: 12.541073
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.8845503
• LogD (pH = 7.4): 4.4234266
• Log P: 4.4387336
• Molar Refractivity: 141.1474 cm^3
• Polarizability: 55.372345 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds