EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:100344 - [(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone

ChEBI IDCHEBI:100344
ChEBI Name[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone
Stars
DownloadsMolfile
FormulaC30H41N5O3S
Net Charge0
Average Mass551.757
Monoisotopic Mass551.29301
SMILESCN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c2[C@@H](CCO)N(S(=O)C(C)(C)C)C3)c1
InChIInChI=1S/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)34-16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-32(4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m1/s1
InChIKeyQCNBEPOSGGBTKG-ZFPLWWAGSA-N
ChEBI Ontology
Outgoing Relation(s)
[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone (CHEBI:100344) is a phenylpyridine (CHEBI:38193)
Manual XrefsDatabases
LSM-11719LINCS