API and parent drug

Montelukast

CAS 158966-92-8 · C35H36ClNO3S · 24 related records

01API identity and structure

2D structurePubChem CID 5281040
2D structure: Montelukast, CAS 158966-92-8
Structure of Montelukast (CAS 158966-92-8). LazyChem record. Source identity: PubChem CID 5281040. Confirm the identifiers before analytical use.Download structure image
API / medicine nameMontelukast
CAS RN158966-92-8
PubChem CID5281040
Molecular formulaC35H36ClNO3S
Molecular weight586.2 g/mol
IUPAC name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Defined stereocentres1
Unassigned stereocentres0
SMILESCC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
InChINot listed
InChIKeyUCHDWCPVSPXUMX-TZIWLTJVSA-N

02Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres12D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

4 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 158966-92-8 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources