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

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H27N3O3
Molecular Weight 369.4574
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of BULAQUINE, (R)-

SMILES

COC1=CC(N[C@H](C)CCCN\C(C)=C2\CCOC2=O)=C3N=CC=CC3=C1

InChI

InChIKey=ADCOUXIGWFEYJP-QFVIEVDGSA-N
InChI=1S/C21H27N3O3/c1-14(6-4-9-22-15(2)18-8-11-27-21(18)25)24-19-13-17(26-3)12-16-7-5-10-23-20(16)19/h5,7,10,12-14,22,24H,4,6,8-9,11H2,1-3H3/b18-15-/t14-/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H27N3O3
Molecular Weight 369.4574
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
265DS9BH0J
Record Status Validated (UNII)
Record Version