N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}quinoline-6-carboxamide

• ChemBase ID: 189589
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)c1cc2c(nccc2)cc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NC(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H20N2O2/c1-11(17-16(23)10-14-18(17)20(14,2)3)22-19(24)13-6-7-15-12(9-13)5-4-8-21-15/h4-9,14,18H,10H2,1-3H3,(H,22,24)/b17-11+/t14-,18-/m1/s1
• InChIKey: USQUWCCYHSJURL-RUFAVTIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}quinoline-6-carboxamide
• IUPAC Traditional name: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}quinoline-6-carboxamide

Database IDs

• PubChem SID: 164245499
• PubChem CID: 7069459

CALCULATED PROPERTIES

• Acid pKa: 13.684266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4100618
• LogD (pH = 7.4): 2.422997
• Log P: 2.4231648
• Molar Refractivity: 93.2319 cm^3
• Polarizability: 36.57504 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds