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CHEBI:48970 - montelukast nitrile

ChEBI IDCHEBI:48970
ChEBI Namemontelukast nitrile
Stars
Last Modified29 April 2008
Submitterhcourrier
DownloadsMolfile
FormulaC35H35ClN2OS
Net Charge0
Average Mass567.198
Monoisotopic Mass566.21586
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC#N)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3/b15-10+/t33-/m1/s1
InChIKeyLFNFSZSLPYLMBG-LDXVMNHOSA-N
ChEBI Ontology
Outgoing Relation(s)
montelukast nitrile (CHEBI:48970) has functional parent montelukast (CHEBI:50730)
montelukast nitrile (CHEBI:48970) is a nitrile (CHEBI:18379)
IUPAC Name 
{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetonitrile
Synonym  Source
(R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetonitrilePatent
Manual XrefsDatabases
EP1886997Patent