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
2D structure: N-Despropyl Pergolide, CAS 72821-91-1
Structure of N-Despropyl Pergolide (CAS 72821-91-1). LazyChem record. Source identity: PubChem CID 9970488. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC16H20N2S
InChIKeyBHDLEAVQICQCHC-WDBKCZKBSA-N
Ring count4
Defined stereocentres3
Unassigned stereocentres0
SMILESCSC[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)NC1
InChIInChI=1S/C16H20N2S/c1-19-9-10-5-13-12-3-2-4-14-16(12)11(8-18-14)6-15(13)17-7-10/h2-4,8,10,13,15,17-18H,5-7,9H2,1H3/t10-,13-,15-/m1/s1

03Stereochemistry

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

Defined stereocentres32D structure
Unassigned stereocentres02D structure
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

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to N-Despropyl Pergolide, CAS 72821-91-1
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 72821-91-1 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 72821-91-1 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

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