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

• ChemBase ID: 225049
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)CC(C)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(CC(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)8-20(26)23-17-6-7-19(22-10-17)24-11-15-9-16(13-24)18-4-3-5-21(27)25(18)12-15/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,26)
• InChIKey: FIFAKSCFERHIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280959
• PubChem CID: 52905646

CALCULATED PROPERTIES

• Acid pKa: 13.665558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7500988
• LogD (pH = 7.4): 2.0355833
• Log P: 2.0409336
• Molar Refractivity: 109.5176 cm^3
• Polarizability: 39.772736 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds