Chemical identity

CHEMBL342459

CAS 691871-71-3 · C28H23N3O4

01Identity

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

Lazychem IDLC-28763
PubChem CID11027008
NameCHEMBL342459
CAS RN691871-71-3
Molecular formulaC28H23N3O4
Molecular weight465.51 g/mol
IUPAC name(6R,12aR)-6-(benzo[d][1,3]dioxol-5-yl)-2-benzyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
InChIKeyIVDZIDZIKJFVPN-AJTFRIOCSA-N

02Structure identifiers

2D structurePubChem CID 11027008
Two-dimensional chemical structure of CHEMBL342459, CAS 691871-71-3
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 7 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count7
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)CC7=CC=CC=C7
InChINot listed
Formula from structureC28H23N3O4
Molecular weight from structure465.51 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

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 / RCSNO EXACT MATCH FOUNDCAS 691871-71-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 691871-71-3 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.

05Names and relationships

Associated parent compound

Tadalafil

View API and impurity family

Other names

  • Tadalafil Impurity 87
  • (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
  • CHEMBL342459
  • 691871-71-3
  • BDBM50134125
  • (5R,6R)-6-Benzo[1,3]dioxol-5-yl-2-benzyl-2,3,6,7,12,12a-hexahydro-pyrazino[1'',2'':1,6]pyrido[3,4-b]indole-1,4-dione

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