9,11-diethyl-6,11-dimethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-2,3-dione

• ChemBase ID: 60670
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(CC)C)CC)cc(c3)C
• Canonical SMILES: CCC1=CC(C)(CC)N2c3c1cc(C)cc3C(=O)C2=O
• InChI: InChI=1S/C17H19NO2/c1-5-11-9-17(4,6-2)18-14-12(11)7-10(3)8-13(14)15(19)16(18)20/h7-9H,5-6H2,1-4H3
• InChIKey: OBDZIFLHJDWJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11-diethyl-6,11-dimethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-2,3-dione
• IUPAC Traditional name: 9,11-diethyl-6,11-dimethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-2,3-dione
• Synonyms: 4,6-Diethyl-4,8-dimethyl-4H-pyrrolo-[3,2,1-ij]quinoline-1,2-dione

Database IDs

• MDL Number: MFCD06597817
• PubChem SID: 162026411
• PubChem CID: 2992187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6538115
• LogD (pH = 7.4): 3.6538115
• Log P: 3.6538115
• Molar Refractivity: 79.9693 cm^3
• Polarizability: 30.121338 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