Chemical identity

Paliperidone Palmitate N-Oxide

CAS 1404053-60-6 · C39H57FN4O5

01Identity

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

Lazychem IDLC-24590
PubChem CID139024954
NamePaliperidone Palmitate N-Oxide
CAS RN1404053-60-6
Molecular formulaC39H57FN4O5
Molecular weight680.91 g/mol
IUPAC name4-(6-fluorobenzo[d]isoxazol-3-yl)-1-(2-(2-methyl-4-oxo-9-(palmitoyloxy)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-3-yl)ethyl)piperidine 1-oxide
InChIKeyLWOIISIKMFUTBB-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 139024954
2D structure: Paliperidone Palmitate N-Oxide, CAS 1404053-60-6
Structure of Paliperidone Palmitate N-Oxide (CAS 1404053-60-6). LazyChem record. Source identity: PubChem CID 139024954. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC39H57FN4O5
InChIKeyLWOIISIKMFUTBB-UHFFFAOYSA-N
Ring count5
Defined stereocentres0
Unassigned stereocentres1
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CC[N+]3(CCC(CC3)C4=NOC5=C4C=CC(=C5)F)[O-])C
InChIInChI=1S/C39H57FN4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)48-34-17-16-24-43-38(34)41-29(2)32(39(43)46)23-27-44(47)25-21-30(22-26-44)37-33-20-19-31(40)28-35(33)49-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before 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.

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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1404053-60-6 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 1404053-60-6 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Paliperidone

View API and impurity family

Other names

  • Hexadecanoic acid, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-oxido-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl ester
  • 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-oxido-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate
  • Paliperidone Impurity 30

Related records from the same parent family

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