N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]quinoline-6-carboxamide

• ChemBase ID: 189630
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: [C@@H]12C([C@@H]1CC(=C2C(=O)C)NC(=O)c1cc2c(nccc2)cc1)(C)C
• Canonical SMILES: CC(=O)C1=C(C[C@@H]2[C@H]1C2(C)C)NC(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H20N2O2/c1-11(23)17-16(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)/t14-,18-/m1/s1
• InChIKey: CNMOQRIXPYGNDE-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]quinoline-6-carboxamide
• IUPAC Traditional name: N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]quinoline-6-carboxamide

Database IDs

• PubChem SID: 164245540
• PubChem CID: 904888

CALCULATED PROPERTIES

• Acid pKa: 13.67047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2320504
• LogD (pH = 7.4): 2.2449834
• Log P: 2.2451513
• Molar Refractivity: 93.129 cm^3
• Polarizability: 36.575035 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds