2D structurePubChem CID 6540815
Chemical identity
Tetrabenazine Impurity 31
CAS not listed · C19H27NO3
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-48530 |
|---|---|
| PubChem CID | 6540815 |
| Name | Tetrabenazine Impurity 31 |
| CAS RN | Not listed |
| Molecular formula | C19H27NO3 |
| Molecular weight | 317.4 g/mol |
| IUPAC name | (3R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one |
| InChIKey | MKJIEFSOBYUXJB-ZBFHGGJFSA-N |
02Structure identifiers
2D structurePubChem CID 6540815
The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 2 |
|---|---|
| Unassigned stereocentres | 0 |
| Ring count | 3 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| N-methyl amine sites | 0 |
| SMILES | CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@@H]2CC1=O)OC)OC |
|---|---|
| InChI | Not listed |
| Formula from structure | C19H27NO3 |
| Molecular weight from structure | 317.4 g/mol |
03Stereochemistry
The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction
Published same-connectivity configurations
5 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 11634155
2D structurePubChem CID 7059638
![Two-dimensional chemical structure of (3S,11bR)-3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one](/structures/pubchem/7059638-300.png)
(3S,11bR)-3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one
CAS not listed
MKJIEFSOBYUXJB-GOEBONIOSA-N
2 defined, 0 unassigned centres
2D structurePubChem CID 73442841
Deutetrabenazine Impurity 27
CAS not listed
MKJIEFSOBYUXJB-VLTLVWQJSA-N
2 defined, 0 unassigned centres
2D structurePubChem CID 73442751
Deutetrabenazine, (R,S)-rel-
CAS not listed
MKJIEFSOBYUXJB-XZNUEWKKSA-N
2 defined, 0 unassigned centres
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.
04India 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 / RCS | NO EXACT MATCH FOUND | No CAS number is available for an exact comparison. |
|---|---|---|
| SCOMET | NO EXACT REVIEWED CAS MATCH | No CAS number is available for an exact comparison. |
| Review date | 2026-08-01 | Recheck the current official instruments for the material, concentration, activity and date in question. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India · reviewed 2026-08-01
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India · reviewed 2026-08-01
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India · reviewed 2026-08-01
05Names and relationships
Associated parent compound
No parent compound is listed.
Other names
No synonyms are listed.
06Documented 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.
07Sources
- S01PubChem compound record, CID 6540815
Names and machine-readable chemical identity properties.
- S02NCBI website and molecular data policies
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
- S03Narcotic Drugs and Psychotropic Substances Act, 1985, Schedule
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S04Controlled-substances notifications and amendments
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S05Appendix 3, SCOMET List
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.