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

• ChemBase ID: 189296
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3)C.Cl
• InChI: InChI=1S/C17H21N3O3.ClH/c1-19(2)10-8-18-16(22)13-15(21)12-7-3-5-11-6-4-9-20(14(11)12)17(13)23;/h3,5,7,21H,4,6,8-10H2,1-2H3,(H,18,22);1H
• InChIKey: FKXHKZVBERNQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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: 164245206
• PubChem CID: 56684075

CALCULATED PROPERTIES

• Acid pKa: 6.4296417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.456577
• LogD (pH = 7.4): -1.6101091
• Log P: -1.6509138
• Molar Refractivity: 89.0103 cm^3
• Polarizability: 33.506092 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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