CHEBI:189527 - N-({(2r,4s,5r)-5-[3-(3,4-dimethoxyphenyl)-1-methyl-1h-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-2-ethylbutanamide

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ChEBI Name N-({(2r,4s,5r)-5-[3-(3,4-dimethoxyphenyl)-1-methyl-1h-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-2-ethylbutanamide
ChEBI ID CHEBI:189527
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H38N4O3
Net Charge 0
Average Mass 454.615
Monoisotopic Mass 454.29439
InChI InChI=1S/C26H38N4O3/c1-6-17(7-2)26(31)27-15-20-12-18-10-11-30(20)16-21(18)23-14-22(28-29(23)3)19-8-9-24(32-4)25(13-19)33-5/h8-9,13-14,17-18,20-21H,6-7,10-12,15-16H2,1-5H3,(H,27,31)/t18-,20+,21-/m0/s1
InChIKey WNYAYSNQIPQABA-TYPHKJRUSA-N
SMILES O=C(NC[C@@H]1N2C[C@@]([C@](C1)(CC2)[H])(C=3N(N=C(C3)C4=CC(OC)=C(OC)C=C4)C)[H])C(CC)CC
Metabolite of Species Details
Oryza sativa (NCBI:txid4530) Found in leaf sheath (BTO:0005094). See: MetaboLights Study
ChEBI Ontology
Outgoing N-({(2r,4s,5r)-5-[3-(3,4-dimethoxyphenyl)-1-methyl-1h-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-2-ethylbutanamide (CHEBI:189527) is a pyrazoles (CHEBI:26410)
N-({(2r,4s,5r)-5-[3-(3,4-dimethoxyphenyl)-1-methyl-1h-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-2-ethylbutanamide (CHEBI:189527) is a ring assembly (CHEBI:36820)
IUPAC Name
N-[[(2R,4S,5R)-5-[5-(3,4-dimethoxyphenyl)-2-methylpyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide
Manual Xref Database
21381176 ChemSpider
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