N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase ID: 189212
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)ccc1OC
• InChI: InChI=1S/C22H22N2O5/c1-28-16-9-8-13(11-17(16)29-2)12-23-21(26)18-20(25)15-7-3-5-14-6-4-10-24(19(14)15)22(18)27/h3,5,7-9,11,25H,4,6,10,12H2,1-2H3,(H,23,26)
• InChIKey: ISGPCMHPCCYEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

Database IDs

• PubChem SID: 164245122
• PubChem CID: 54686434

CALCULATED PROPERTIES

• Acid pKa: 5.968554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4783425
• LogD (pH = 7.4): 0.17501372
• Log P: 1.6052258
• Molar Refractivity: 108.5302 cm^3
• Polarizability: 41.09318 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds