4-hydroxy-6-methyl-3-[(2E)-3-(2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoyl]-2H-pyran-2-one

• ChemBase ID: 200133
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1cc2CN(CCc2cc1)C
• Canonical SMILES: CN1CCc2c(C1)cc(cc2)/C=C/C(=O)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C19H19NO4/c1-12-9-17(22)18(19(23)24-12)16(21)6-4-13-3-5-14-7-8-20(2)11-15(14)10-13/h3-6,9-10,22H,7-8,11H2,1-2H3/b6-4+
• InChIKey: FBJXYKDQIQQKHK-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-3-[(2E)-3-(2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoyl]-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-6-methyl-3-[(2E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoyl]pyran-2-one

Database IDs

• PubChem SID: 164256043
• PubChem CID: 54712685

CALCULATED PROPERTIES

• Acid pKa: 6.5298576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50808114
• LogD (pH = 7.4): 1.3743981
• Log P: 1.3801644
• Molar Refractivity: 95.7008 cm^3
• Polarizability: 35.05943 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds