CHEBI:102314 - 4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide
ChEBI ID CHEBI:102314
Stars This entity has been manually annotated by a third party.
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Formula C34H43N5O4S
Net Charge 0
Average Mass 617.804
Monoisotopic Mass 617.30358
InChI InChI=1S/C34H43N5O4S/c1-34(2,3)44(43)39-22-27-21-28(33(42)38-17-15-37(6)16-18-38)35-31(30(27)29(39)14-19-40)26-9-7-8-25(20-26)23-10-12-24(13-11-23)32(41)36(4)5/h7-13,20-21,29,40H,14-19,22H2,1-6H3/t29-,44-/m1/s1
InChIKey IQZRUSWQLPQALK-FUGCVYLMSA-N
SMILES CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)N5CCN(CC5)C
ChEBI Ontology
Outgoing 4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide (CHEBI:102314) is a biphenyls (CHEBI:22888)
Manual Xref Database
LSM-13667 LINCS
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