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CHEBI:41235 - 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE

Default Structure
ChEBI IDCHEBI:41235
ChEBI Name2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE
Stars
Last Modified18 October 2009
DownloadsMolfile
FormulaC28H33N5O2
Net Charge0
Average Mass471.605
Monoisotopic Mass471.26343
SMILES[H]c1nc([H])n(C([H])([H])[H])c1[C@](c1c([H])c([H])c(C#N)c(Oc2c([H])c([H])c([H])c([C@@]3(C([H])([H])C([H])([H])[H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c2[H])c1[H])(N([H])[H])C([H])([H])[H]
InChIInChI=1S/C28H33N5O2/c1-5-28(13-6-7-14-32(3)26(28)34)22-9-8-10-23(15-22)35-24-16-21(12-11-20(24)17-29)27(2,30)25-18-31-19-33(25)4/h8-12,15-16,18-19H,5-7,13-14,30H2,1-4H3/t27-,28-/m0/s1
InChIKeyMHNMEERHZSPWFL-NSOVKSMOSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE (CHEBI:41235) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILEPDBeChem
4-[(1S)-1-amino-1-(1-methyl-1H-imidazol-5-yl)ethyl]-2-{3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy}benzonitrilePDBeChem
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