N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

• ChemBase ID: 189303
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3)C.Cl
• InChI: InChI=1S/C18H23N3O3.ClH/c1-20(2)10-5-9-19-17(23)14-16(22)13-8-3-6-12-7-4-11-21(15(12)13)18(14)24;/h3,6,8,22H,4-5,7,9-11H2,1-2H3,(H,19,23);1H
• InChIKey: VERJCUWKAJAMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164245213
• PubChem CID: 56684076

CALCULATED PROPERTIES

• Acid pKa: 6.4768834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.605888
• LogD (pH = 7.4): -1.74306
• Log P: -1.7216458
• Molar Refractivity: 93.8757 cm^3
• Polarizability: 35.34435 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