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

• ChemBase ID: 225013
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5ccc(cc5)OC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H24N4O3/c1-31-20-8-5-17(6-9-20)24(30)26-19-7-10-22(25-12-19)27-13-16-11-18(15-27)21-3-2-4-23(29)28(21)14-16/h2-10,12,16,18H,11,13-15H2,1H3,(H,26,30)
• InChIKey: FDAHOMGKOCPXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280923
• PubChem CID: 52905574

CALCULATED PROPERTIES

• Acid pKa: 11.956999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0209618
• LogD (pH = 7.4): 2.2997737
• Log P: 2.305313
• Molar Refractivity: 122.8748 cm^3
• Polarizability: 44.49528 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds