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421571-66-6 molecular structure
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propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ChemBase ID: 154730
Molecular Formular: C28H30FNO5
Molecular Mass: 479.5399032
Monoisotopic Mass: 479.21080129
SMILES and InChIs

SMILES:
CCCOC(=O)C1=C(NC2=C(C1c1ccccc1F)C(=O)CC(C2)c1ccc(c(c1)OC)OC)C
Canonical SMILES:
CCCOC(=O)C1=C(C)NC2=C(C1c1ccccc1F)C(=O)CC(C2)c1ccc(c(c1)OC)OC
InChI:
InChI=1S/C28H30FNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,26,30H,5,12-14H2,1-4H3
InChIKey:
JYAOIVVCGRSAFZ-UHFFFAOYSA-N

Cite this record

CBID:154730 http://www.chembase.cn/molecule-154730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
IUPAC Traditional name
propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
Synonyms
7-(3,4-Dimethoxyphenyl)-4-(2-fluorophenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-3-quinolinecarboxylic acid propyl ester
SJ000025081
2-Amino-7-(2-furanyl)-7,8-dihydro-5(6H)-quinazolinone
NKY80
CAS Number
421571-66-6
299442-43-6
MDL Number
MFCD02224187
MFCD02026323
PubChem SID
162248868
PubChem CID
3132463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3132463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2595162  LogD (pH = 7.4) 4.2680745 
Log P 4.2681847  Molar Refractivity 133.4287 cm3
Polarizability 50.43919 Å3 Polar Surface Area 73.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥30 mg/mL expand Show data source
DMSO: ≥40 mg/mL expand Show data source
Apperance
off-white to light brown powder expand Show data source
pale yellow powder expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
25-50/53 expand Show data source
Safety Statements
45 expand Show data source
45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H410 expand Show data source
GHS Precautionary statements
P273-P301 + P310-P501 expand Show data source
P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C12H11N3O2 expand Show data source
C28H30FNO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S8076 external link
Biochem/physiol Actions
SJ000025081 is an antimalarial compound that inhibit the growth of asexual blood-stage P. falciparum in cultured red blood cells.
Sigma Aldrich - N2165 external link
Biochem/physiol Actions
NKY80 is a selective adenylyl cyclase-V inhibitor with greater than 200-fold selectivity for type V over the type II isoform.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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