EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:126938 - [(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone

ChEBI IDCHEBI:126938
ChEBI Name[(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone
Stars
DownloadsMolfile
FormulaC36H44N4O4S
Net Charge0
Average Mass628.839
Monoisotopic Mass628.30833
SMILESCC(C)(O)C#Cc1cccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cc3c2[C@@H](CCO)N(S(=O)C(C)(C)C)C3)c1
InChIInChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-25-29-23-30(34(42)39-19-17-38(18-20-39)24-27-10-7-6-8-11-27)37-33(32(29)31(40)15-21-41)28-13-9-12-26(22-28)14-16-36(4,5)43/h6-13,22-23,31,41,43H,15,17-21,24-25H2,1-5H3/t31-,45?/m1/s1
InChIKeyINBMJYLUGASSBV-FVCKFQLLSA-N
ChEBI Ontology
Outgoing Relation(s)
[(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone (CHEBI:126938) is a phenylpyridine (CHEBI:38193)
Manual XrefsDatabases
LSM-38501LINCS