4-hydroxy-2-oxo-N-[2-(piperazin-1-yl)ethyl]-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide dihydrochloride

• ChemBase ID: 24183
• Molecular Formular: C19H26Cl2N4O3
• Molecular Mass: 429.34074
• Monoisotopic Mass: 428.13819607
• SMILES: c12c3c(c(c(=O)n1CCCc2ccc3)C(=O)NCCN1CCNCC1)O.Cl.Cl
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CCC3)NCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C19H24N4O3.2ClH/c24-17-14-5-1-3-13-4-2-9-23(16(13)14)19(26)15(17)18(25)21-8-12-22-10-6-20-7-11-22;;/h1,3,5,20,24H,2,4,6-12H2,(H,21,25);2*1H
• InChIKey: UMLSEHSGWJBBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-oxo-N-[2-(piperazin-1-yl)ethyl]-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide dihydrochloride
• IUPAC Traditional name: 4-hydroxy-2-oxo-N-[2-(piperazin-1-yl)ethyl]-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide dihydrochloride
• Synonyms: 1-Hydroxy-3-oxo-6,7-dihydro-3H,5H-pyrido[3,2,1-ij] quinoline-2-carboxylic acid (2-piperazin-1-yl-ethy

Database IDs

• MDL Number: MFCD03933199
• PubChem SID: 160987490
• PubChem CID: 54737592

CALCULATED PROPERTIES

• Acid pKa: 6.4137716
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.938291
• LogD (pH = 7.4): -2.1078346
• Log P: -2.094291
• Molar Refractivity: 99.7657 cm^3
• Polarizability: 37.987686 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false