EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:175887 - CGP71422

Default Structure
ChEBI IDCHEBI:175887
ChEBI NameCGP71422
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H31N7O2
Net Charge0
Average Mass509.614
Monoisotopic Mass509.25392
SMILESCc1ccc(NC(=O)c2ccc(CN3CC[N+](C)([O-])CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-35-14-16-36(2,38)17-15-35/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKeyMSADRWGPCQTOST-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
CGP71422 (CHEBI:175887) is a benzamides (CHEBI:22702)
IUPAC Name 
4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
Manual XrefsDatabases
22547090ChemSpider
HMDB0013864HMDB