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2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
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ChemBase ID:
40307
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Molecular Formular:
C21H19Cl2NO3
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Molecular Mass:
404.28646
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Monoisotopic Mass:
403.07419883
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(C(C1c1c(cc(cc1)Cl)Cl)C(=O)O)cccc2)C1CCCC1
Canonical SMILES:
OC(=O)C1C(c2ccc(cc2Cl)Cl)N(C2CCCC2)C(=O)c2c1cccc2
InChI:
InChI=1S/C21H19Cl2NO3/c22-12-9-10-16(17(23)11-12)19-18(21(26)27)14-7-3-4-8-15(14)20(25)24(19)13-5-1-2-6-13/h3-4,7-11,13,18-19H,1-2,5-6H2,(H,26,27)
InChIKey:
BIGGWCFMLOZZEV-UHFFFAOYSA-N
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Cite this record
CBID:40307 http://www.chembase.cn/molecule-40307.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
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IUPAC Traditional name
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2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
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Synonyms
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2-Cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid
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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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4.0024443
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.529611
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LogD (pH = 7.4)
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1.8791068
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Log P
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5.03681
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Molar Refractivity
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104.6309 cm3
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Polarizability
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40.319122 Å3
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Polar Surface Area
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57.61 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent