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2-cyclopentyl-3-(2-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
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ChemBase ID:
40094
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Molecular Formular:
C22H23NO4
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Molecular Mass:
365.42232
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Monoisotopic Mass:
365.16270822
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(C(C1c1c(OC)cccc1)C(=O)O)cccc2)C1CCCC1
Canonical SMILES:
COc1ccccc1C1N(C2CCCC2)C(=O)c2c(C1C(=O)O)cccc2
InChI:
InChI=1S/C22H23NO4/c1-27-18-13-7-6-12-17(18)20-19(22(25)26)15-10-4-5-11-16(15)21(24)23(20)14-8-2-3-9-14/h4-7,10-14,19-20H,2-3,8-9H2,1H3,(H,25,26)
InChIKey:
IAWYODOZPPLOTK-UHFFFAOYSA-N
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Cite this record
CBID:40094 http://www.chembase.cn/molecule-40094.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-cyclopentyl-3-(2-methoxyphenyl)-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-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
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Synonyms
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2-Cyclopentyl-3-(2-methoxyphenyl)-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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4.025285
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.1857665
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LogD (pH = 7.4)
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0.5266252
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Log P
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3.6710496
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Molar Refractivity
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101.4845 cm3
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Polarizability
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39.054382 Å3
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Polar Surface Area
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66.84 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent