2-methyl-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-4H-pyran-4-one

• ChemBase ID: 224089
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1(c(occc1=O)C)OCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)COc1c(C)occc1=O
• InChI: InChI=1S/C17H17NO4/c1-12-17(15(19)7-9-21-12)22-11-16(20)18-8-6-13-4-2-3-5-14(13)10-18/h2-5,7,9H,6,8,10-11H2,1H3
• InChIKey: QKHMAKZVVBOCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-4H-pyran-4-one
• IUPAC Traditional name: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one

Database IDs

• PubChem SID: 164279999
• PubChem CID: 49652722

CALCULATED PROPERTIES

• Acid pKa: 16.529768
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5420097
• LogD (pH = 7.4): 1.5420097
• Log P: 1.5420097
• Molar Refractivity: 84.0956 cm^3
• Polarizability: 31.317572 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds