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4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
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ChemBase ID:
50872
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Molecular Formular:
C17H22ClN3O4
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Molecular Mass:
367.82728
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Monoisotopic Mass:
367.12988388
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SMILES and InChIs
SMILES:
c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCNCCO.Cl
Canonical SMILES:
Oc1c(C(=O)NCCNCCO)c(=O)n2c3c1cccc3CCC2.Cl
InChI:
InChI=1S/C17H21N3O4.ClH/c21-10-8-18-6-7-19-16(23)13-15(22)12-5-1-3-11-4-2-9-20(14(11)12)17(13)24;/h1,3,5,18,21-22H,2,4,6-10H2,(H,19,23);1H
InChIKey:
DEDMCTLTMRFQDN-UHFFFAOYSA-N
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Cite this record
CBID:50872 http://www.chembase.cn/molecule-50872.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
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4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
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IUPAC Traditional name
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4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
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4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride
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Synonyms
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1-Hydroxy-3-oxo-6,7-dihydro-3H,5H-pyrido[3,2,1-ij] quinoline-2-carboxylic acid [2-(2-hydroxy-ethylami
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.3143363
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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-3.3821087
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LogD (pH = 7.4)
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-2.6261027
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Log P
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-2.6273916
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Molar Refractivity
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90.0079 cm3
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Polarizability
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34.15004 Å3
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Polar Surface Area
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101.9 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent