3-hydroxy-1,6-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 226948
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(n(c(cc(=O)c1O)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=c1cc(C)n(c(c1O)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N2O2/c1-12-9-16(20)17(21)15(18(12)2)11-19-8-7-13-5-3-4-6-14(13)10-19/h3-6,9,21H,7-8,10-11H2,1-2H3
• InChIKey: GTPFHMDZFSJXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,6-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-1,6-dimethylpyridin-4-one

Database IDs

• PubChem SID: 164282858
• PubChem CID: 71695486

CALCULATED PROPERTIES

• Acid pKa: 11.612219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69628376
• LogD (pH = 7.4): 2.0841296
• Log P: 2.2403188
• Molar Refractivity: 87.7094 cm^3
• Polarizability: 31.91863 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds