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

• ChemBase ID: 216605
• Molecular Formular: C31H30N2O6
• Molecular Mass: 526.5797
• Monoisotopic Mass: 526.21038669
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4c(c5c(c(cc(=O)o5)c5ccc(cc5)OC)cc4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C31H30N2O6/c1-18-27(12-11-24-25(14-29(35)39-30(18)24)21-7-9-23(37-3)10-8-21)38-19(2)31(36)32-15-20-13-22(17-32)26-5-4-6-28(34)33(26)16-20/h4-12,14,19-20,22H,13,15-17H2,1-3H3
• InChIKey: ZDYHKOFGYRLNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272515
• PubChem CID: 16406879

CALCULATED PROPERTIES

• Acid pKa: 17.282974
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.014819
• LogD (pH = 7.4): 3.014819
• Log P: 3.014819
• Molar Refractivity: 157.4979 cm^3
• Polarizability: 55.783443 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds