5-(benzyloxy)-2-(hydroxymethyl)-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 225161
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)N1CCc2c(C1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C24H24N2O4/c27-16-21-12-22(28)23(30-17-18-6-2-1-3-7-18)14-26(21)15-24(29)25-11-10-19-8-4-5-9-20(19)13-25/h1-9,12,14,27H,10-11,13,15-17H2
• InChIKey: CLRUQALBPVIMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(hydroxymethyl)-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-(benzyloxy)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)pyridin-4-one

Database IDs

• PubChem SID: 164281071
• PubChem CID: 56723722

CALCULATED PROPERTIES

• Acid pKa: 14.825282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.285193
• LogD (pH = 7.4): 2.285193
• Log P: 2.285193
• Molar Refractivity: 117.2275 cm^3
• Polarizability: 43.800484 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds