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

• ChemBase ID: 190678
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCCN.Cl
• Canonical SMILES: NCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3.Cl
• InChI: InChI=1S/C16H19N3O3.ClH/c17-7-1-2-8-18-15(21)12-14(20)11-5-3-4-10-6-9-19(13(10)11)16(12)22;/h3-5,20H,1-2,6-9,17H2,(H,18,21);1H
• InChIKey: JHNAWRWRAQIRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)-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-(4-aminobutyl)-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: 164246588
• PubChem CID: 56684082

CALCULATED PROPERTIES

• Acid pKa: 6.383733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8641145
• LogD (pH = 7.4): -2.0657957
• Log P: -2.0410855
• Molar Refractivity: 83.85 cm^3
• Polarizability: 31.668533 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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