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

• ChemBase ID: 190847
• Molecular Formular: C15H18ClN3O3
• Molecular Mass: 323.77472
• Monoisotopic Mass: 323.10366913
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCN.Cl
• Canonical SMILES: NCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3.Cl
• InChI: InChI=1S/C15H17N3O3.ClH/c16-6-2-7-17-14(20)11-13(19)10-4-1-3-9-5-8-18(12(9)10)15(11)21;/h1,3-4,19H,2,5-8,16H2,(H,17,20);1H
• InChIKey: DAFIKVFJJVTPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-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-aminopropyl)-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: 164246757
• PubChem CID: 56684081

CALCULATED PROPERTIES

• Acid pKa: 6.331794
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3451633
• LogD (pH = 7.4): -2.578453
• Log P: -2.5581791
• Molar Refractivity: 79.2054 cm^3
• Polarizability: 29.832169 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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