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ChEBI
> Main
CHEBI:48970 - montelukast nitrile
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ChEBI Ontology
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ChEBI Name
montelukast nitrile
ChEBI ID
CHEBI:48970
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C35H35ClN2OS
Net Charge
0
Average Mass
567.18398
Monoisotopic Mass
566.21586
InChI
InChI=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
InChIKey
LFNFSZSLPYLMBG-LDXVMNHOSA-N
SMILES
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC#N)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
ChEBI Ontology
Outgoing
montelukast nitrile (
CHEBI:48970
)
has functional parent
montelukast (
CHEBI:50730
)
montelukast nitrile (
CHEBI:48970
)
is a
nitrile (
CHEBI:18379
)
IUPAC Name
{1-
[({(1
R
)-
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)acetonitrile
Patent
Manual Xref
Database
EP1886997
Patent
View more database links
Last Modified
29 April 2008