API and parent drug

Almorexant

CAS 871224-64-5 · C29H31F3N2O3 · 1 related records

01API identity and structure

2D structurePubChem CID 23727689
2D structure: Almorexant, CAS 871224-64-5
Structure of Almorexant (CAS 871224-64-5). LazyChem record. Source identity: PubChem CID 23727689. Confirm the identifiers before analytical use.Download structure image
API / medicine nameAlmorexant
CAS RN871224-64-5
PubChem CID23727689
Molecular formulaC29H31F3N2O3
Molecular weight512.6 g/mol
IUPAC name(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide
Defined stereocentres2
Unassigned stereocentres0
SMILESCNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC
InChINot listed
InChIKeyDKMACHNQISHMDN-RPLLCQBOSA-N

02Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

2 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 871224-64-5 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources