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2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
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ChemBase ID:
39722
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Molecular Formular:
C21H22ClNO5
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Molecular Mass:
403.85608
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Monoisotopic Mass:
403.11865049
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SMILES and InChIs
SMILES:
N1(C(C(c2c(C1=O)cccc2)C(=O)O)c1cc(c(cc1)OC)OC)CCCCl
Canonical SMILES:
ClCCCN1C(c2ccc(c(c2)OC)OC)C(C(=O)O)c2c(C1=O)cccc2
InChI:
InChI=1S/C21H22ClNO5/c1-27-16-9-8-13(12-17(16)28-2)19-18(21(25)26)14-6-3-4-7-15(14)20(24)23(19)11-5-10-22/h3-4,6-9,12,18-19H,5,10-11H2,1-2H3,(H,25,26)
InChIKey:
PORWWRQKDWMLQF-UHFFFAOYSA-N
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Cite this record
CBID:39722 http://www.chembase.cn/molecule-39722.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
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IUPAC Traditional name
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2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
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Synonyms
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2-(3-Chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic 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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4.0122824
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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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1.3854117
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LogD (pH = 7.4)
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-0.26886907
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Log P
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2.883126
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Molar Refractivity
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105.7432 cm3
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Polarizability
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40.49219 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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7
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent