[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone (Q27224846)

BRD-K98466889-001-03-1 (English)

12 October 2016

chemical formula

C₃₀H₄₁N₅O₃S

1 reference

BRD-K98466889-001-03-1 (English)

12 October 2016

canonical SMILES

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

1 reference

BRD-K98466889-001-03-1 (English)

12 October 2016

isomeric SMILES

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

1 reference

BRD-K98466889-001-03-1 (English)

InChI=1S/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)34-16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-32(4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m0/s1

12 October 2016

Identifiers

InChI

1 reference

BRD-K98466889-001-03-1 (English)

QCNBEPOSGGBTKG-APBQMGQJSA-N

12 October 2016

InChIKey

2 references

BRD-K98466889-001-03-1 (English)

12 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K98466889-001-03-1 (English)

matched by identifier from

12 October 2016

InChIKey

QCNBEPOSGGBTKG-APBQMGQJSA-N

ChEBI ID

131060

mapping relation type

2 references

[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone (English)