(1S,9R)-11-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216315
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(c(c(=O)oc5cc(c4)C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H26N2O5/c1-14-7-20(24-15(2)16(3)25(30)32-21(24)8-14)31-13-23(29)26-10-17-9-18(12-26)19-5-4-6-22(28)27(19)11-17/h4-8,17-18H,9-13H2,1-3H3
• InChIKey: IBZVPUIHHNSFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272225
• PubChem CID: 16406704

CALCULATED PROPERTIES

• Acid pKa: 16.576664
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8654726
• LogD (pH = 7.4): 1.8654726
• Log P: 1.8654726
• Molar Refractivity: 121.6272 cm^3
• Polarizability: 45.53169 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds