cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase ID: 313174
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: N1C(=C(C(C2=C1CC(CC2=O)(C)C)c1ccc(cc1)[N+](=O)[O-])C(=O)OC1CCCCC1)C
• Canonical SMILES: O=C(C1=C(C)NC2=C(C1c1ccc(cc1)[N+](=O)[O-])C(=O)CC(C2)(C)C)OC1CCCCC1
• InChI: InChI=1S/C25H30N2O5/c1-15-21(24(29)32-18-7-5-4-6-8-18)22(16-9-11-17(12-10-16)27(30)31)23-19(26-15)13-25(2,3)14-20(23)28/h9-12,18,22,26H,4-8,13-14H2,1-3H3
• InChIKey: SWWVFYHSSOWZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC Traditional name: cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• Synonyms: FLI-06

Database IDs

• CAS Number: 313967-18-9

CALCULATED PROPERTIES

• Acid pKa: 19.741383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.466993
• LogD (pH = 7.4): 4.466993
• Log P: 4.466993
• Molar Refractivity: 122.7281 cm^3
• Polarizability: 46.492107 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Gamma-secretase

Product Information

• Salt Data: Free Base