6-ethyl-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione

• ChemBase ID: 60669
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)(c1ccccc1)C)cc(c3)CC
• Canonical SMILES: CCc1cc2C(=O)C(=O)N3c2c(c1)C(C)(CC3(C)C)c1ccccc1
• InChI: InChI=1S/C22H23NO2/c1-5-14-11-16-18-17(12-14)22(4,15-9-7-6-8-10-15)13-21(2,3)23(18)20(25)19(16)24/h6-12H,5,13H2,1-4H3
• InChIKey: APSDNHILMKVJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione
• IUPAC Traditional name: 6-ethyl-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione
• Synonyms: 8-Ethyl-4,4,6-trimethyl-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

Database IDs

• MDL Number: MFCD05843903
• PubChem SID: 162026410
• PubChem CID: 2981074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.676079
• LogD (pH = 7.4): 4.676079
• Log P: 4.676079
• Molar Refractivity: 109.8138 cm^3
• Polarizability: 38.047256 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false