EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:189477 - 1-(3-cyanophenyl)-3-{[(2r,4s,5r)-5-(3-cyclohexyl-1-methyl-1h-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea

ChEBI IDCHEBI:189477
ChEBI Name1-(3-cyanophenyl)-3-{[(2r,4s,5r)-5-(3-cyclohexyl-1-methyl-1h-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H34N6O
Net Charge0
Average Mass446.599
Monoisotopic Mass446.27941
SMILES[H][C@@]12CCN(C[C@]1([H])c1cc(C3CCCCC3)nn1C)[C@@H](CNC(=O)Nc1cccc(C#N)c1)C2
InChIInChI=1S/C26H34N6O/c1-31-25(14-24(30-31)19-7-3-2-4-8-19)23-17-32-11-10-20(23)13-22(32)16-28-26(33)29-21-9-5-6-18(12-21)15-27/h5-6,9,12,14,19-20,22-23H,2-4,7-8,10-11,13,16-17H2,1H3,(H2,28,29,33)/t20-,22+,23-/m0/s1
InChIKeyUTXNBBGSQOOZMT-WWNPGLIZSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) leaf sheath (BTO:0005094) MetaboLights (MTBLS3518)
ChEBI Ontology
Outgoing Relation(s)
1-(3-cyanophenyl)-3-{[(2r,4s,5r)-5-(3-cyclohexyl-1-methyl-1h-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea (CHEBI:189477) is a quinuclidines (CHEBI:26518)
IUPAC Name 
1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(5-cyclohexyl-2-methylpyrazol-3-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
Manual XrefsDatabases
21380994ChemSpider