N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 225746
• Molecular Formular: C24H22N4O4
• Molecular Mass: 430.45588
• Monoisotopic Mass: 430.1641052
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5cc6c(OCO6)cc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H22N4O4/c29-23-3-1-2-19-17-8-15(12-28(19)23)11-27(13-17)22-7-5-18(10-25-22)26-24(30)16-4-6-20-21(9-16)32-14-31-20/h1-7,9-10,15,17H,8,11-14H2,(H,26,30)
• InChIKey: DYLIYAJFFYEOJF-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}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional 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}-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164281656
• PubChem CID: 71753520

CALCULATED PROPERTIES

• Acid pKa: 11.784945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8017982
• LogD (pH = 7.4): 2.0805037
• Log P: 2.0862179
• Molar Refractivity: 122.1785 cm^3
• Polarizability: 44.463696 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds