-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.5392313
|
H Acceptors
|
5
|
H Donor
|
1
|
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
|
4
|
Lipinski's Rule of Five
|
true
|
PATENTS
PATENTS
PubChem Patent
Google Patent