CHEBI:102450 - [(3R)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone

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ChEBI Name [(3R)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone
ChEBI ID CHEBI:102450
Stars This entity has been manually annotated by a third party.
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Formula C33H44N4O3S
Net Charge 0
Average Mass 576.795
Monoisotopic Mass 576.31341
InChI InChI=1S/C33H44N4O3S/c1-33(2,3)41(40)37-23-27-22-28(32(39)36-18-16-35(4)17-19-36)34-31(30(27)29(37)15-20-38)26-14-8-13-25(21-26)12-7-11-24-9-5-6-10-24/h8,13-14,21-22,24,29,38H,5-6,9-11,15-20,23H2,1-4H3/t29-,41?/m1/s1
InChIKey LIWWQJPEXSZFEM-BWCOESTKSA-N
SMILES CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)N5CCN(CC5)C
ChEBI Ontology
Outgoing [(3R)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone (CHEBI:102450) is a phenylpyridine (CHEBI:38193)
Manual Xref Database
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