Chemical identity

9'-Desmethyl granisetron

CAS not listed · C17H22N4O

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-47828
PubChem CID9948205
Name9'-Desmethyl granisetron
CAS RNNot listed
Molecular formulaC17H22N4O
Molecular weight298.4 g/mol
IUPAC nameN-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-1-methylindazole-3-carboxamide
InChIKeyVIGVTDRZHFWDBM-FUNVUKJBSA-N

02Structure identifiers

2D structurePubChem CID 9948205
Two-dimensional chemical structure of 9'-Desmethyl granisetron
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres1
Ring count4
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCN1C2=CC=CC=C2C(=N1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4
InChINot listed
Formula from structureC17H22N4O
Molecular weight from structure298.4 g/mol

03Stereochemistry

The published structure contains 2 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 8Before 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.

04Possible N-nitroso structures

Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of 9'-Desmethyl granisetron with the matched amine site highlighted in amber
Amber marks the secondary-amine nitrogen and its attached bonds, or the tertiary N-methyl bond used for the dealkylation screen.
First calculated candidateUnverified identity
First calculated possible N-nitroso structure derived from 9'-Desmethyl granisetron, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Direct secondary-amine nitrosation
Matched site
N atom 22
Calculated formula
C17H21N5O2
Candidate SMILES
Cn1nc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3N=O)c2ccccc21

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources