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

Details

Stereochemistry ABSOLUTE
Molecular Formula C31H36N2O
Molecular Weight 452.6315
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CJ-12458

SMILES

C=C(C)c1ccc(c(c1)CN[C@@]2([H])C3CCN(CC3)[C@@]2([H])C(c4ccccc4)c5ccccc5)OC

InChI

InChIKey=CVTMENNEXOZZEZ-CONSDPRKSA-N
InChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3/t30-,31-/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H36N2O
Molecular Weight 452.6315
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 14:40:48 UTC 2021
Edited
by admin
on Sat Jun 26 14:40:48 UTC 2021
Record UNII
95L22I06RI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CJ-12458
Code English
CJ-12,458
Code English
(2S,3S)-2-(DIPHENYLMETHYL)-N-((2-METHOXY-5-(1-METHYLETHENYL)PHENYL)METHYL)-1-AZABICYCLO(2.2.2)OCTAN-3-AMINE
Systematic Name English
1-AZABICYCLO(2.2.2)OCTAN-3-AMINE, 2-(DIPHENYLMETHYL)-N-((2-METHOXY-5-(1-METHYLETHENYL)PHENYL)METHYL)-, (2S-CIS)-
Systematic Name English
1-AZABICYCLO(2.2.2)OCTAN-3-AMINE, 2-(DIPHENYLMETHYL)-N-((2-METHOXY-5-(1-METHYLETHENYL)PHENYL)METHYL)-, (2S,3S)-
Systematic Name English
EZLOPITANT METABOLITE M17
Common Name English
Code System Code Type Description
CAS
156749-85-8
Created by admin on Sat Jun 26 14:40:49 UTC 2021 , Edited by admin on Sat Jun 26 14:40:49 UTC 2021
PRIMARY
PUBCHEM
10343867
Created by admin on Sat Jun 26 14:40:49 UTC 2021 , Edited by admin on Sat Jun 26 14:40:49 UTC 2021
PRIMARY
FDA UNII
95L22I06RI
Created by admin on Sat Jun 26 14:40:49 UTC 2021 , Edited by admin on Sat Jun 26 14:40:49 UTC 2021
PRIMARY
Related Record Type Details
METABOLIC ENZYME -> SUBSTRATE
METABOLIC ENZYME -> SUBSTRATE
Related Record Type Details
METABOLITE -> PARENT
PARENT -> METABOLITE ACTIVE
PLASMA