(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid ethyl ester (Q27177986)

CHEMBL3182780 (English)

10 October 2016

chemical formula

C₂₇H₃₅N₃O₄S

1 reference

CHEMBL3182780 (English)

10 October 2016

canonical SMILES

CCOC(=O)C1=NC(=C2C(N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C#CCN(C)C

1 reference

CHEMBL3182780 (English)

10 October 2016

isomeric SMILES

CCOC(=O)C1=NC(=C2[C@H](N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C#CCN(C)C

1 reference

CHEMBL3182780 (English)

InChI=1S/C27H35N3O4S/c1-7-34-26(32)22-17-21-18-30(35(33)27(2,3)4)23(13-15-31)24(21)25(28-22)20-12-8-10-19(16-20)11-9-14-29(5)6/h8,10,12,16-17,23,31H,7,13-15,18H2,1-6H3/t23-,35?/m1/s1

10 October 2016

Identifiers

InChI

1 reference

CHEMBL3182780 (English)

GWVPGXSETGAAGJ-MMHRDOBHSA-N

10 October 2016

InChIKey

2 references

CHEMBL3182780 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

1 reference

Ethyl (3R)-4-{3-[3-(dimethylamino)-1-propyn-1-yl]phenyl}-3-(2-hydroxyethyl)-2-[(2-methyl-2-propanyl)sulfinyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxylate (English)

10 October 2016

2 references

CHEMBL3182780 (English)

matched by identifier from

10 October 2016

InChIKey

GWVPGXSETGAAGJ-MMHRDOBHSA-N

ChEBI ID

101661

mapping relation type

2 references

(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid ethyl ester (English)