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

• ChemBase ID: 191431
• Molecular Formular: C19H26ClN3O3
• Molecular Mass: 379.88104
• Monoisotopic Mass: 379.16626939
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)CC.Cl
• InChI: InChI=1S/C19H25N3O3.ClH/c1-3-21(4-2)11-6-10-20-18(24)15-17(23)14-8-5-7-13-9-12-22(16(13)14)19(15)25;/h5,7-8,23H,3-4,6,9-12H2,1-2H3,(H,20,24);1H
• InChIKey: KLNBJLYUBLGMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247341
• PubChem CID: 56684089

CALCULATED PROPERTIES

• Acid pKa: 6.2875676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2477806
• LogD (pH = 7.4): -1.5067291
• Log P: -1.4875412
• Molar Refractivity: 98.7719 cm^3
• Polarizability: 37.183197 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds