N-(6-aminohexyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride

• ChemBase ID: 190879
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCCCCN.Cl
• Canonical SMILES: NCCCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3.Cl
• InChI: InChI=1S/C18H23N3O3.ClH/c19-9-3-1-2-4-10-20-17(23)14-16(22)13-7-5-6-12-8-11-21(15(12)13)18(14)24;/h5-7,22H,1-4,8-11,19H2,(H,20,23);1H
• InChIKey: WCLSKLRWHSJDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-aminohexyl)-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-(6-aminohexyl)-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: 164246789
• PubChem CID: 56684083

CALCULATED PROPERTIES

• Acid pKa: 6.3427343
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9490149
• LogD (pH = 7.4): -1.1752669
• Log P: -1.1511006
• Molar Refractivity: 93.052 cm^3
• Polarizability: 35.344173 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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