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

• ChemBase ID: 191170
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)C.Cl
• InChI: InChI=1S/C17H21N3O3.ClH/c1-19(2)9-4-8-18-16(22)13-15(21)12-6-3-5-11-7-10-20(14(11)12)17(13)23;/h3,5-6,21H,4,7-10H2,1-2H3,(H,18,22);1H
• InChIKey: LKCFWWKXOMJDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)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-(dimethylamino)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: 164247080
• PubChem CID: 56684088

CALCULATED PROPERTIES

• Acid pKa: 6.430532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0232766
• LogD (pH = 7.4): -2.1892183
• Log P: -2.1711137
• Molar Refractivity: 89.2747 cm^3
• Polarizability: 33.505917 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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