(1R,9S)-11-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 220210
• Molecular Formular: C25H26N2O6
• Molecular Mass: 450.48374
• Monoisotopic Mass: 450.17908656
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc(c(c5)OC)OC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1OC)C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H26N2O6/c1-14-17-8-21(31-2)22(32-3)10-20(17)33-25(30)18(14)9-24(29)26-11-15-7-16(13-26)19-5-4-6-23(28)27(19)12-15/h4-6,8,10,15-16H,7,9,11-13H2,1-3H3
• InChIKey: VHQCHJJSAHSMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276120
• PubChem CID: 17572038

CALCULATED PROPERTIES

• Acid pKa: 14.734867
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.84072304
• LogD (pH = 7.4): 0.84072345
• Log P: 0.84072345
• Molar Refractivity: 123.231 cm^3
• Polarizability: 46.306377 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds