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

• ChemBase ID: 60663
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)C)cc(c3)OC
• Canonical SMILES: COc1cc2C(C)CC(N3c2c(c1)C(=O)C3=O)(C)C
• InChI: InChI=1S/C15H17NO3/c1-8-7-15(2,3)16-12-10(8)5-9(19-4)6-11(12)13(17)14(16)18/h5-6,8H,7H2,1-4H3
• InChIKey: HFNRQHVXNSKOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03267562
• PubChem SID: 162026404
• PubChem CID: 2926974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1265664
• LogD (pH = 7.4): 2.1265664
• Log P: 2.1265664
• Molar Refractivity: 71.5703 cm^3
• Polarizability: 27.368568 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds