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3-(2H-1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
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ChemBase ID:
39721
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Molecular Formular:
C20H18ClNO5
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Molecular Mass:
387.81362
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Monoisotopic Mass:
387.08735036
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SMILES and InChIs
SMILES:
N1(C(C(c2c(C1=O)cccc2)C(=O)O)c1cc2c(OCO2)cc1)CCCCl
Canonical SMILES:
ClCCCN1C(c2ccc3c(c2)OCO3)C(C(=O)O)c2c(C1=O)cccc2
InChI:
InChI=1S/C20H18ClNO5/c21-8-3-9-22-18(12-6-7-15-16(10-12)27-11-26-15)17(20(24)25)13-4-1-2-5-14(13)19(22)23/h1-2,4-7,10,17-18H,3,8-9,11H2,(H,24,25)
InChIKey:
CZNHXLFELZUPCZ-UHFFFAOYSA-N
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Cite this record
CBID:39721 http://www.chembase.cn/molecule-39721.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2H-1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
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IUPAC Traditional name
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3-(2H-1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
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Synonyms
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3-(1,3-Benzodioxol-5-yl)-2-(3-chloropropyl)-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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3.847126
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.1649771
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LogD (pH = 7.4)
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-0.41841775
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Log P
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2.821702
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Molar Refractivity
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98.5837 cm3
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Polarizability
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37.944027 Å3
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Polar Surface Area
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76.07 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent