2-(3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-5-methylcyclohexane-1,3-dione

• ChemBase ID: 192266
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: C\1(=C\2/NC(Cc3c2cccc3)(C)C)/C(=O)CC(CC1=O)C
• Canonical SMILES: CC1CC(=O)/C(=C/2\NC(C)(C)Cc3c2cccc3)/C(=O)C1
• InChI: InChI=1S/C18H21NO2/c1-11-8-14(20)16(15(21)9-11)17-13-7-5-4-6-12(13)10-18(2,3)19-17/h4-7,11,19H,8-10H2,1-3H3/b17-16-
• InChIKey: XXUHMDXLDNQBFJ-MSUUIHNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-5-methylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-5-methylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 164248176
• PubChem CID: 906135

CALCULATED PROPERTIES

• Acid pKa: 18.619658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9412615
• LogD (pH = 7.4): 2.9412694
• Log P: 2.9412694
• Molar Refractivity: 84.3266 cm^3
• Polarizability: 31.999256 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds