3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218801
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCc1ccncc1)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2)NCc1ccncc1
• InChI: InChI=1S/C22H19N3O5/c26-20(24-10-13-4-7-23-8-5-13)18-16-3-6-22(30-16)11-25(21(27)19(18)22)14-1-2-15-17(9-14)29-12-28-15/h1-9,16,18-19H,10-12H2,(H,24,26)/t16-,18+,19+,22-/m1/s1
• InChIKey: BNABLMYXUHGLDW-PGVBMLAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274711
• PubChem CID: 40816228

CALCULATED PROPERTIES

• Acid pKa: 13.095938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2505679
• LogD (pH = 7.4): 0.35863316
• Log P: 0.36025506
• Molar Refractivity: 104.6706 cm^3
• Polarizability: 40.627026 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds