Chemical identity

O-(2-Heptyl) Dabigatran Ethyl Ester

CAS 1610758-21-8 · C35H43N7O5

01Identity

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

Lazychem IDLC-23782
PubChem CID163323823
NameO-(2-Heptyl) Dabigatran Ethyl Ester
CAS RN1610758-21-8
Molecular formulaC35H43N7O5
Molecular weight641.77 g/mol
IUPAC nameethyl 3-(2-(((4-(N-((heptan-2-yloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
InChIKeyQQKCTVSOSHEUDK-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 163323823
Two-dimensional chemical structure of O-(2-Heptyl) Dabigatran Ethyl Ester, CAS 1610758-21-8
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. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres1
Ring count4
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCCCCCC(C)OC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
InChINot listed
Formula from structureC35H43N7O5
Molecular weight from structure641.77 g/mol

03Stereochemistry

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

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
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.

04Possible N-nitroso structures

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

Matched amine site2 candidates
Chemical structure of O-(2-Heptyl) Dabigatran Ethyl Ester 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 O-(2-Heptyl) Dabigatran Ethyl Ester, 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
C35H42N8O6
Candidate SMILES
CCCCCC(C)OC(=O)NC(=N)c1ccc(N(Cc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)N=O)cc1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C34H40N8O6
Candidate SMILES
CCCCCC(C)OC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2N=O)cc1

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 1610758-21-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1610758-21-8 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

Dabigatran

View API and impurity family

Other names

  • O-(2-Heptyl) Dabigatran Ethyl Ester / Dabigatran Etexilate Impurity 4
  • O-(2-Heptyl) Dabigatran Ethyl Ester
  • Dabigatran Etexilate Impurity 4
  • ß-Alanine, N-[[2-[[[4-[imino[[[(1-methylhexyl)oxy]carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, Ethyl 3-[[1-Methyl-2-[[4-[N-(1-methylhexoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazol
  • 1610758-21-8
  • Ethyl 3-(2-(((4-(N-((heptan-2-yloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate (Dabigatran Impurity)
  • 5AY9ACC38V
  • ETHYL 3-(2-(((4-(N-((HEPTAN-2-YLOXY)CARBONYL)CARBAMIMIDOYL)PHENYL)AMINO)METHYL)-1-METHYL-N-(PYRIDIN-2-YL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDO)PROPANOATE
  • N-[[2-[[[4-[Imino[[[(1-methylhexyl)oxy]carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-beta-alanine ethyl ester
  • beta-Alanine, N-((2-(((4-(imino((((1-methylhexyl)oxy)carbonyl)amino)methyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester
  • Ethyl 3-(2-(((4-(N-(heptan-2-yloxycarbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate
  • ss-Alanine, N-[[2-[[[4-[imino[[[(1-methylhexyl)oxy]carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester

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