9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 60667
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)C)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c3
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)Oc1cc2C(C)CC(N3c2c(c1)C(=O)C3=O)(C)C
• InChI: InChI=1S/C24H25NO7/c1-12-11-24(2,3)25-19-15(12)9-14(10-16(19)20(26)22(25)27)32-23(28)13-7-17(29-4)21(31-6)18(8-13)30-5/h7-10,12H,11H2,1-6H3
• InChIKey: IQYQGIUXFHKJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate; 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate; 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-6-yl 3,4,5-trimethoxybenzoate
• Synonyms: 4,4,6-Trimethyl-1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo-[3,2,1-ij]quinolin-8-yl 3,4,5-trimethoxybenzoate

Database IDs

• MDL Number: MFCD03903927
• PubChem SID: 162026408
• PubChem CID: 2950090

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.472659
• LogD (pH = 7.4): 3.472659
• Log P: 3.472659
• Molar Refractivity: 116.2996 cm^3
• Polarizability: 44.60648 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds