[(3S)-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 (Q27177584)

BRD-K69947829-001-02-0 (English)

10 October 2016

chemical formula

C₃₃H₄₄N₄O₃S

1 reference

BRD-K69947829-001-02-0 (English)

10 October 2016

canonical SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)N5CCN(CC5)C

1 reference

BRD-K69947829-001-02-0 (English)

10 October 2016

isomeric SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)N5CCN(CC5)C

1 reference

BRD-K69947829-001-02-0 (English)

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?/m0/s1

10 October 2016

Identifiers

InChI

1 reference

BRD-K69947829-001-02-0 (English)

LIWWQJPEXSZFEM-XLSVDPLXSA-N

10 October 2016

InChIKey

2 references

BRD-K69947829-001-02-0 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K69947829-001-02-0 (English)

matched by identifier from

10 October 2016

InChIKey

LIWWQJPEXSZFEM-XLSVDPLXSA-N

ChEBI ID

101331

mapping relation type

2 references

[(3S)-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 (English)