U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula 2C20H19ClN2O3.C4H8O2.2ClH
Molecular Weight 902.686
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MK-825 HYDROCHLORIDE HEMI-ETHYLACETATE

SMILES

Cl.Cl.CCOC(C)=O.CN(C)C1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(O)=O.CN(C)C4=CC5=C(C=C4)N(C(=O)C6=CC=C(Cl)C=C6)C(C)=C5CC(O)=O

InChI

InChIKey=VLWVGOJFEHGENZ-UHFFFAOYSA-N
InChI=1S/2C20H19ClN2O3.C4H8O2.2ClH/c2*1-12-16(11-19(24)25)17-10-15(22(2)3)8-9-18(17)23(12)20(26)13-4-6-14(21)7-5-13;1-3-6-4(2)5;;/h2*4-10H,11H2,1-3H3,(H,24,25);3H2,1-2H3;2*1H

HIDE SMILES / InChI

Molecular Formula C4H8O2
Molecular Weight 88.1051
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C20H19ClN2O3
Molecular Weight 370.829
Charge 0
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
A5K7LN7CPM
Record Status Validated (UNII)
Record Version