(1S,9S)-11-({2-methoxy-5-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 182636
• Molecular Formular: C28H28N2O3
• Molecular Mass: 440.53352
• Monoisotopic Mass: 440.20999277
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(/C=C/C(=O)c5ccccc5)c4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C28H28N2O3/c1-33-27-13-11-20(10-12-26(31)22-6-3-2-4-7-22)14-24(27)19-29-16-21-15-23(18-29)25-8-5-9-28(32)30(25)17-21/h2-14,21,23H,15-19H2,1H3/b12-10+/t21?,23-/m0/s1
• InChIKey: FLXGHFQBYWTLAK-KMSZJQERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-({2-methoxy-5-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-({2-methoxy-5-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164238546
• PubChem CID: 16395493

CALCULATED PROPERTIES

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.043753
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1356078
• LogD (pH = 7.4): 2.8978794
• Log P: 3.5870757
• Molar Refractivity: 134.1178 cm^3
• Polarizability: 50.02139 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds