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2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide
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ChemBase ID:
71191
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Molecular Formular:
C33H35N5O3S
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Molecular Mass:
581.7277
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Monoisotopic Mass:
581.24606101
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SMILES and InChIs
SMILES:
C(=O)(CN1CCN(CC1)CC)Nc1c2c(sc3c2cccc3)c(cc1)c1cccc2c(=O)cc([nH]c12)N1CCOCC1
Canonical SMILES:
CCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1[nH]c(cc2=O)N1CCOCC1
InChI:
InChI=1S/C33H35N5O3S/c1-2-36-12-14-37(15-13-36)21-30(40)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(39)20-29(35-32(22)24)38-16-18-41-19-17-38/h3-11,20H,2,12-19,21H2,1H3,(H,34,40)(H,35,39)
InChIKey:
FKOYASIKYGJOEG-UHFFFAOYSA-N
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Cite this record
CBID:71191 http://www.chembase.cn/molecule-71191.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide
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IUPAC Traditional name
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2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1H-quinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide
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Synonyms
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2-(4-Ethyl-piperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxo-1,4-dihydro-quinolin-8-yl)-dibenzothiophen-1-yl]-acetamide
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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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11.795169
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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2.5870953
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LogD (pH = 7.4)
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4.3918695
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Log P
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4.997828
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Molar Refractivity
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180.8998 cm3
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Polarizability
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67.47362 Å3
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Polar Surface Area
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77.15 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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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent