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

• ChemBase ID: 225054
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)C(=C)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C(=C)C)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N4O2/c1-13(2)20(26)22-16-6-7-18(21-9-16)23-10-14-8-15(12-23)17-4-3-5-19(25)24(17)11-14/h3-7,9,14-15H,1,8,10-12H2,2H3,(H,22,26)
• InChIKey: HANVSQFUKNDXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-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}prop-2-enamide
• IUPAC Traditional name: 2-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}prop-2-enamide

Database IDs

• PubChem SID: 164280964
• PubChem CID: 52905652

CALCULATED PROPERTIES

• Acid pKa: 13.909759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4757098
• LogD (pH = 7.4): 1.7554547
• Log P: 1.7606535
• Molar Refractivity: 104.7459 cm^3
• Polarizability: 37.68991 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds