EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:129145 - 3-[(3aR,4S,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

ChEBI IDCHEBI:129145
ChEBI Name3-[(3aR,4S,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
Stars
DownloadsMolfile
FormulaC27H25N3O3
Net Charge0
Average Mass439.515
Monoisotopic Mass439.18959
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccc4c(c2)OCO4)[C@@H](CO)N3)c1
InChIInChI=1S/C27H25N3O3/c28-13-17-2-1-3-19(10-17)20-5-6-23-22(12-20)27-21(24(15-31)29-23)8-9-30(27)14-18-4-7-25-26(11-18)33-16-32-25/h1-7,10-12,21,24,27,29,31H,8-9,14-16H2/t21-,24-,27-/m1/s1
InChIKeyXYLNJKDQZFYWCE-GNMGOMLTSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[(3aR,4S,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CHEBI:129145) is a quinolines (CHEBI:26513)
Manual XrefsDatabases
LSM-40696LINCS