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Details

Stereochemistry RACEMIC
Molecular Formula C18H26ClN3O2.C4H4O4
Molecular Weight 467.943
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0
Stereo Comments Assumed racemic

SHOW SMILES / InChI
Structure of AHR-5859 FUMARATE

SMILES

OC(=O)\C=C\C(O)=O.COC1=C(C=C(Cl)C(N)=C1)C(=O)NC2CCN(C2)C3CCCCC3

InChI

InChIKey=GPAYQWCBDCAQTE-WLHGVMLRSA-N
InChI=1S/C18H26ClN3O2.C4H4O4/c1-24-17-10-16(20)15(19)9-14(17)18(23)21-12-7-8-22(11-12)13-5-3-2-4-6-13;5-3(6)1-2-4(7)8/h9-10,12-13H,2-8,11,20H2,1H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+

HIDE SMILES / InChI

Molecular Formula C4H4O4
Molecular Weight 116.0722
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula C18H26ClN3O2
Molecular Weight 351.871
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:23:33 UTC 2023
Edited
by admin
on Fri Dec 15 15:23:33 UTC 2023
Record UNII
Y3VIX05GSO
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AHR-5859 FUMARATE
Code English
BENZAMIDE, 4-AMINO-5-CHLORO-N-(1-CYCLOHEXYL-3-PYRROLIDINYL)-2-METHOXY-, (2E)-2-BUTENEDIOATE (1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
12861946
Created by admin on Fri Dec 15 15:23:33 UTC 2023 , Edited by admin on Fri Dec 15 15:23:33 UTC 2023
PRIMARY
FDA UNII
Y3VIX05GSO
Created by admin on Fri Dec 15 15:23:33 UTC 2023 , Edited by admin on Fri Dec 15 15:23:33 UTC 2023
PRIMARY
CAS
56706-58-2
Created by admin on Fri Dec 15 15:23:33 UTC 2023 , Edited by admin on Fri Dec 15 15:23:33 UTC 2023
NON-SPECIFIC STOICHIOMETRY
CAS
50734-37-7
Created by admin on Fri Dec 15 15:23:33 UTC 2023 , Edited by admin on Fri Dec 15 15:23:33 UTC 2023
PRIMARY
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