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

• ChemBase ID: 190968
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)C
• InChI: InChI=1S/C17H20N2O3/c1-10(2)6-8-18-16(21)13-15(20)12-5-3-4-11-7-9-19(14(11)12)17(13)22/h3-5,10,20H,6-9H2,1-2H3,(H,18,21)
• InChIKey: DDIRUPRZLAIQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246878
• PubChem CID: 54676971

CALCULATED PROPERTIES

• Acid pKa: 6.4206104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3132747
• LogD (pH = 7.4): 0.34583223
• Log P: 1.3624446
• Molar Refractivity: 84.8124 cm^3
• Polarizability: 31.977146 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds