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

• ChemBase ID: 225062
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5ccc(OC(C)C)cc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C26H28N4O3/c1-17(2)33-22-9-6-19(7-10-22)26(32)28-21-8-11-24(27-13-21)29-14-18-12-20(16-29)23-4-3-5-25(31)30(23)15-18/h3-11,13,17-18,20H,12,14-16H2,1-2H3,(H,28,32)
• InChIKey: AGVXJYMIVQWOGG-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}-4-(propan-2-yloxy)benzamide
• IUPAC Traditional name: 4-isopropoxy-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: 164280972
• PubChem CID: 52905665

CALCULATED PROPERTIES

• Acid pKa: 11.95076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7943423
• LogD (pH = 7.4): 3.0731514
• Log P: 3.0786963
• Molar Refractivity: 132.0422 cm^3
• Polarizability: 48.174927 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds