(1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-5-methyl-4-oxo-4H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221643
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: n12c([C@@H]3CN(Cc4c5c(c(=O)c(co5)c5ccc(cc5)OC)c(cc4O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(C)cc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C29H28N2O5/c1-17-10-25(32)22(15-30-12-18-11-20(14-30)24-4-3-5-26(33)31(24)13-18)29-27(17)28(34)23(16-36-29)19-6-8-21(35-2)9-7-19/h3-10,16,18,20,32H,11-15H2,1-2H3
• InChIKey: YCCXSMJKAKHBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-5-methyl-4-oxo-4H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-5-methyl-4-oxochromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277553
• PubChem CID: 42234389

CALCULATED PROPERTIES

• Acid pKa: 5.444651
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6420939
• LogD (pH = 7.4): 1.8828067
• Log P: 1.8915204
• Molar Refractivity: 140.0031 cm^3
• Polarizability: 52.31623 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds