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

• ChemBase ID: 225692
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)Nc1cnc(N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)cc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H25N5O3/c1-15-6-8-19(24(32)27(15)2)23(31)26-18-7-9-21(25-11-18)28-12-16-10-17(14-28)20-4-3-5-22(30)29(20)13-16/h3-9,11,16-17H,10,12-14H2,1-2H3,(H,26,31)
• InChIKey: MQQDVHCRFXDLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281602
• PubChem CID: 71753469

CALCULATED PROPERTIES

• Acid pKa: 12.879576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5785746
• LogD (pH = 7.4): 0.8568474
• Log P: 0.86200947
• Molar Refractivity: 127.9328 cm^3
• Polarizability: 45.309635 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds