3-hydroxy-6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one

• ChemBase ID: 225490
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(c(c(=O)cc(o1)C)O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1cc(=O)c(c(o1)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C16H17NO3/c1-11-8-14(18)16(19)15(20-11)10-17-7-6-12-4-2-3-5-13(12)9-17/h2-5,8,19H,6-7,9-10H2,1H3
• InChIKey: RTRPPQDPYCLVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-6-methylpyran-4-one

Database IDs

• PubChem SID: 164281400
• PubChem CID: 56763684

CALCULATED PROPERTIES

• Acid pKa: 9.44077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3056383
• LogD (pH = 7.4): 2.135628
• Log P: 2.1746988
• Molar Refractivity: 80.7338 cm^3
• Polarizability: 29.63138 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds