(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (Q27169310)

BRD-K00472408-001-03-8 (English)

10 October 2016

chemical formula

C₃₂H₄₄N₄O₅S

1 reference

BRD-K00472408-001-03-8 (English)

10 October 2016

canonical SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)NCCCN4CCOCC4

1 reference

BRD-K00472408-001-03-8 (English)

10 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)NCCCN4CCOCC4

1 reference

BRD-K00472408-001-03-8 (English)

InChI=1S/C32H44N4O5S/c1-31(2,3)42(40)36-22-25-21-26(30(38)33-13-7-14-35-15-18-41-19-16-35)34-29(28(25)27(36)11-17-37)24-9-6-8-23(20-24)10-12-32(4,5)39/h6,8-9,20-21,27,37,39H,7,11,13-19,22H2,1-5H3,(H,33,38)/t27-,42?/m1/s1

10 October 2016

Identifiers

InChI

1 reference

BRD-K00472408-001-03-8 (English)

UFLNOMSZNUMDSV-IJEDNORESA-N

10 October 2016

InChIKey

2 references

BRD-K00472408-001-03-8 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K00472408-001-03-8 (English)

matched by identifier from

10 October 2016

InChIKey

UFLNOMSZNUMDSV-IJEDNORESA-N

ChEBI ID

97079

mapping relation type

2 references

(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (English)