Chemical identity

N-Despropyl Pergolide

CAS 72821-91-1 · C16H20N2S

01Identity

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

Lazychem IDLC-21248
PubChem CID9970488
NameN-Despropyl Pergolide
CAS RN72821-91-1
Molecular formulaC16H20N2S
Molecular weight272.41 g/mol
IUPAC name(6aR,9R,10aR)-9-(Methylsulfanylmethyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
InChIKeyBHDLEAVQICQCHC-WDBKCZKBSA-N

02Structure identifiers

2D structurePubChem CID 9970488
Two-dimensional chemical structure of N-Despropyl Pergolide, CAS 72821-91-1
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 3 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres3
Unassigned stereocentres0
Ring count4
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCSC[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)NC1
InChINot listed
Formula from structureC16H20N2S
Molecular weight from structure272.41 g/mol

03Stereochemistry

The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of N-Despropyl Pergolide with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from N-Despropyl Pergolide, 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 1Possible N-nitroso structural candidate
Calculated formula
C16H19N3OS
Candidate SMILES
CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(N=O)C1

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 FOUNDCAS 72821-91-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 72821-91-1 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

Pergolide

View API and impurity family

Other names

  • (2R, 4R, 7R)-4-[(methylsulfanyl)methyl]-6, 11-diazatetracyclo[7.6.1.0?, ?.0??, ??]hexadeca-1(15), 9, 12(16), 13-tetraene

Related records from the same parent family

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