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Details

Stereochemistry RACEMIC
Molecular Formula C20H22N2O2
Molecular Weight 322.4009
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DA-8031 METABOLITE M4

SMILES

CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C3=CC=C(O)C=C3

InChI

InChIKey=XLOAAWBQXQHOAT-UHFFFAOYSA-N
InChI=1S/C20H22N2O2/c1-22(2)11-3-10-20(17-5-7-18(23)8-6-17)19-9-4-15(13-21)12-16(19)14-24-20/h4-9,12,23H,3,10-11,14H2,1-2H3

HIDE SMILES / InChI

Molecular Formula C20H22N2O2
Molecular Weight 322.4009
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 Sat Dec 16 18:27:14 GMT 2023
Edited
by admin
on Sat Dec 16 18:27:14 GMT 2023
Record UNII
DY93W986Z5
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DA-8031 METABOLITE M4
Code English
O-DEMETHYL-DA-8031
Common Name English
5-ISOBENZOFURANCARBONITRILE, 1-(3-(DIMETHYLAMINO)PROPYL)-1,3-DIHYDRO-1-(4-HYDROXYPHENYL)-
Systematic Name English
1-(3-(DIMETHYLAMINO)PROPYL)-1,3-DIHYDRO-1-(4-HYDROXYPHENYL)-5-ISOBENZOFURANCARBONITRILE
Systematic Name English
Code System Code Type Description
CAS
1352055-57-2
Created by admin on Sat Dec 16 18:27:14 GMT 2023 , Edited by admin on Sat Dec 16 18:27:14 GMT 2023
PRIMARY
FDA UNII
DY93W986Z5
Created by admin on Sat Dec 16 18:27:14 GMT 2023 , Edited by admin on Sat Dec 16 18:27:14 GMT 2023
PRIMARY
PUBCHEM
152746272
Created by admin on Sat Dec 16 18:27:14 GMT 2023 , Edited by admin on Sat Dec 16 18:27:14 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
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