N-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 191256
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)ccc1OC
• InChI: InChI=1S/C21H20N2O5/c1-27-15-7-6-12(10-16(15)28-2)11-22-20(25)17-19(24)14-5-3-4-13-8-9-23(18(13)14)21(17)26/h3-7,10,24H,8-9,11H2,1-2H3,(H,22,25)
• InChIKey: JIAQPIMGRWCGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164247166
• PubChem CID: 54682382

CALCULATED PROPERTIES

• Acid pKa: 5.911182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.018515
• LogD (pH = 7.4): -0.3226522
• Log P: 1.1606572
• Molar Refractivity: 103.9292 cm^3
• Polarizability: 39.25676 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