9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 201058
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)OC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)Oc2cc3C(=CC(N4c3c(c2)C(=O)C4=O)(C)C)C)ccc1OC
• InChI: InChI=1S/C25H23NO6/c1-14-13-25(2,3)26-22-17(14)11-16(12-18(22)23(28)24(26)29)32-21(27)9-7-15-6-8-19(30-4)20(10-15)31-5/h6-13H,1-5H3/b9-7+
• InChIKey: NTRLNTXFAYJAQN-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164256968
• PubChem CID: 1758924

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.0579824
• Log P: 4.0579824
• Molar Refractivity: 120.2781 cm^3
• Polarizability: 45.418217 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0579824

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds