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

• ChemBase ID: 221827
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C29H28N2O5/c1-17-27(19-6-8-21(35-2)9-7-19)28(34)22-10-11-25(32)23(29(22)36-17)16-30-13-18-12-20(15-30)24-4-3-5-26(33)31(24)14-18/h3-11,18,20,32H,12-16H2,1-2H3
• InChIKey: NRCKMRJQPMCRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-2-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)-2-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: 164277737
• PubChem CID: 29148374

CALCULATED PROPERTIES

• Acid pKa: 5.3060374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3957745
• LogD (pH = 7.4): 1.5752228
• Log P: 1.5880746
• Molar Refractivity: 140.781 cm^3
• Polarizability: 52.39133 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