N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3-phenylpropanamide

• ChemBase ID: 225018
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)CCc5ccccc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1ccccc1
• InChI: InChI=1S/C25H26N4O2/c30-24(12-9-18-5-2-1-3-6-18)27-21-10-11-23(26-14-21)28-15-19-13-20(17-28)22-7-4-8-25(31)29(22)16-19/h1-8,10-11,14,19-20H,9,12-13,15-17H2,(H,27,30)
• InChIKey: ASCWIVGRPNEZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3-phenylpropanamide

Database IDs

• PubChem SID: 164280928
• PubChem CID: 52905587

CALCULATED PROPERTIES

• Acid pKa: 13.662526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5968904
• LogD (pH = 7.4): 2.8823683
• Log P: 2.8877184
• Molar Refractivity: 125.064 cm^3
• Polarizability: 45.680992 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds