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

• ChemBase ID: 189372
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C18H22N2O3/c1-2-3-4-10-19-17(22)14-16(21)13-9-5-7-12-8-6-11-20(15(12)13)18(14)23/h5,7,9,21H,2-4,6,8,10-11H2,1H3,(H,19,22)
• InChIKey: YRFSSMHNFATQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245282
• PubChem CID: 54682319

CALCULATED PROPERTIES

• Acid pKa: 6.4695644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9203763
• LogD (pH = 7.4): 0.99136907
• Log P: 1.9645629
• Molar Refractivity: 89.4658 cm^3
• Polarizability: 33.81584 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds