N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218910
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1ccc(cc1)OC)C=C3)CN(C2=O)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccncc1)O2
• InChI: InChI=1S/C22H21N3O4/c1-28-16-4-2-15(3-5-16)24-20(26)18-17-6-9-22(29-17)13-25(21(27)19(18)22)12-14-7-10-23-11-8-14/h2-11,17-19H,12-13H2,1H3,(H,24,26)/t17-,18-,19+,22-/m1/s1
• InChIKey: JVBBGGROWIQFHM-NXWNEQKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274820
• PubChem CID: 40816290

CALCULATED PROPERTIES

• Acid pKa: 13.715132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8293571
• LogD (pH = 7.4): 0.9373405
• Log P: 0.9389603
• Molar Refractivity: 107.1477 cm^3
• Polarizability: 40.644325 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds