U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry MIXED
Molecular Formula C22H24N4O4
Molecular Weight 408.4504
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CARBAMIC ACID, N-((2S)-7-CYANO-1,2,3,3A,4,8B-HEXAHYDRO-3A,8B-DIHYDROXY-4-(2-PYRIDINYLMETHYL)CYCLOPENT(B)INDOL-2-YL)-, 1-METHYLETHYL ESTER

SMILES

CC(C)OC(=O)N[C@@H]1CC2(O)N(CC3=CC=CC=N3)C4=C(C=C(C=C4)C#N)C2(O)C1

InChI

InChIKey=PGOWXQHSMFTDQD-YTXWROIDSA-N
InChI=1S/C22H24N4O4/c1-14(2)30-20(27)25-17-10-21(28)18-9-15(12-23)6-7-19(18)26(22(21,29)11-17)13-16-5-3-4-8-24-16/h3-9,14,17,28-29H,10-11,13H2,1-2H3,(H,25,27)/t17-,21?,22?/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H24N4O4
Molecular Weight 408.4504
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 1 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:17:39 GMT 2023
Edited
by admin
on Sat Dec 16 15:17:39 GMT 2023
Record UNII
G000AQH3ZZ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CARBAMIC ACID, N-((2S)-7-CYANO-1,2,3,3A,4,8B-HEXAHYDRO-3A,8B-DIHYDROXY-4-(2-PYRIDINYLMETHYL)CYCLOPENT(B)INDOL-2-YL)-, 1-METHYLETHYL ESTER
Systematic Name English
LY2452473 METABOLITE S10
Common Name English
Code System Code Type Description
FDA UNII
G000AQH3ZZ
Created by admin on Sat Dec 16 15:17:39 GMT 2023 , Edited by admin on Sat Dec 16 15:17:39 GMT 2023
PRIMARY
PUBCHEM
118753382
Created by admin on Sat Dec 16 15:17:39 GMT 2023 , Edited by admin on Sat Dec 16 15:17:39 GMT 2023
PRIMARY
CAS
1443925-25-4
Created by admin on Sat Dec 16 15:17:39 GMT 2023 , Edited by admin on Sat Dec 16 15:17:39 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
FECAL; URINE