(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (Q27220054)

CHEMBL3184870 (English)

11 October 2016

chemical formula

C₃₂H₄₅N₅O₄S

1 reference

CHEMBL3184870 (English)

11 October 2016

canonical SMILES

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

1 reference

CHEMBL3184870 (English)

11 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)NCCCN4CCOCC4

1 reference

CHEMBL3184870 (English)

InChI=1S/C32H45N5O4S/c1-32(2,3)42(40)37-23-26-22-27(31(39)33-13-8-15-36-16-19-41-20-17-36)34-30(29(26)28(37)12-18-38)25-11-6-9-24(21-25)10-7-14-35(4)5/h6,9,11,21-22,28,38H,8,12-20,23H2,1-5H3,(H,33,39)/t28-,42?/m0/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL3184870 (English)

ZULKXFIPSRALQH-DHZXTJRXSA-N

11 October 2016

InChIKey

2 references

CHEMBL3184870 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3S)-4-{3-[3-(Dimethylamino)-1-propyn-1-yl]phenyl}-3-(2-hydroxyethyl)-2-[(2-methyl-2-propanyl)sulfinyl]-N-[3-(4-morpholinyl)propyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide (English)

11 October 2016

2 references

CHEMBL3184870 (English)

matched by identifier from

11 October 2016

InChIKey

ZULKXFIPSRALQH-DHZXTJRXSA-N

ChEBI ID

127482

mapping relation type

2 references

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