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MFCD03425722 molecular structure
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2-cyclopentyl-3-(4-nitrophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

ChemBase ID: 40304
Molecular Formular: C21H20N2O5
Molecular Mass: 380.3939
Monoisotopic Mass: 380.13722175
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)N(C(C2C(=O)O)c1ccc(cc1)[N+](=O)[O-])C1CCCC1
Canonical SMILES:
OC(=O)C1C(c2ccc(cc2)[N+](=O)[O-])N(C2CCCC2)C(=O)c2c1cccc2
InChI:
InChI=1S/C21H20N2O5/c24-20-17-8-4-3-7-16(17)18(21(25)26)19(22(20)14-5-1-2-6-14)13-9-11-15(12-10-13)23(27)28/h3-4,7-12,14,18-19H,1-2,5-6H2,(H,25,26)
InChIKey:
LOGQLWSGZYINEY-UHFFFAOYSA-N

Cite this record

CBID:40304 http://www.chembase.cn/molecule-40304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopentyl-3-(4-nitrophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
IUPAC Traditional name
2-cyclopentyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Synonyms
2-Cyclopentyl-3-(4-nitrophenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid
MDL Number
MFCD03425722
PubChem SID
162045067
PubChem CID
2763442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5392313  H Acceptors
H Donor LogD (pH = 5.5) 1.8145928 
LogD (pH = 7.4) 0.40535074  Log P 3.768705 
Molar Refractivity 102.346 cm3 Polarizability 38.43723 Å3
Polar Surface Area 103.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 - 202 °C expand Show data source
200-202°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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