[(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone (Q27219200)

BRD-K22674439-001-03-6 (English)

11 October 2016

chemical formula

C₃₆H₄₄N₄O₄S

1 reference

BRD-K22674439-001-03-6 (English)

11 October 2016

canonical SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)N4CCN(CC4)CC5=CC=CC=C5

1 reference

BRD-K22674439-001-03-6 (English)

11 October 2016

isomeric SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)N4CCN(CC4)CC5=CC=CC=C5

1 reference

BRD-K22674439-001-03-6 (English)

InChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-25-29-23-30(34(42)39-19-17-38(18-20-39)24-27-10-7-6-8-11-27)37-33(32(29)31(40)15-21-41)28-13-9-12-26(22-28)14-16-36(4,5)43/h6-13,22-23,31,41,43H,15,17-21,24-25H2,1-5H3/t31-,45?/m1/s1

11 October 2016

Identifiers

InChI

1 reference

BRD-K22674439-001-03-6 (English)

INBMJYLUGASSBV-FVCKFQLLSA-N

11 October 2016

InChIKey

2 references

BRD-K22674439-001-03-6 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K22674439-001-03-6 (English)

matched by identifier from

11 October 2016

InChIKey

INBMJYLUGASSBV-FVCKFQLLSA-N

ChEBI ID

126938

mapping relation type

2 references

[(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone (English)