N-[(1R,5S)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-2-phenylquinoline-4-carboxamide

• ChemBase ID: 190022
• Molecular Formular: C26H24N2O2
• Molecular Mass: 396.48096
• Monoisotopic Mass: 396.18377802
• SMILES: [C@H]12C([C@H]1CC(=C2C(=O)C)NC(=O)c1cc(nc2c1cccc2)c1ccccc1)(C)C
• Canonical SMILES: CC(=O)C1=C(C[C@H]2[C@@H]1C2(C)C)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C26H24N2O2/c1-15(29)23-22(14-19-24(23)26(19,2)3)28-25(30)18-13-21(16-9-5-4-6-10-16)27-20-12-8-7-11-17(18)20/h4-13,19,24H,14H2,1-3H3,(H,28,30)/t19-,24-/m0/s1
• InChIKey: VEOIQUUCRMWBOB-CYFREDJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,5S)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-2-phenylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1R,5S)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-2-phenylquinoline-4-carboxamide

Database IDs

• PubChem SID: 164245932
• PubChem CID: 11874107

CALCULATED PROPERTIES

• Acid pKa: 13.849319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2780657
• LogD (pH = 7.4): 4.278225
• Log P: 4.278227
• Molar Refractivity: 117.8932 cm^3
• Polarizability: 47.610237 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds