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Chemical structure of Orexin receptor antagonist 3

GC61160

Orexin receptor antagonist 3

Also known as [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-6-(triazol-2-yl)phenyl]methanone

Orexin receptor antagonist 3 (example 216) is an orexin receptor antagonist, which is extracted from the patent WO2011050198A1

ChemicalCAS1293282-55-9MW434.45FormulaC21H22N8O3
CAS number
1293282-55-9
Molecular weight
434.45
Formula
C21H22N8O3
Solubility
DMSO: 33·33 mg/mL (76·72 mM)
InChIKey
MPDQVXKSEUGRGO-UHFFFAOYSA-N
Catalogue number
GC61160
Brand
GLPBIO
Computed properties PubChem CID 67116386 · XLogP 2.5 · TPSA 126 Ų · H-bond donors 0
XLogP
2.5
TPSA
126 Ų
H-bond donors
0
H-bond acceptors
8
Rotatable bonds
3
Heavy atoms
32

SMILES CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4[N+](=O)[O-])N5N=CC=N5)C

Computed descriptors from PubChem (CID 67116386), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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