(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (Q27222100)

CHEMBL3184708 (English)

11 October 2016

chemical formula

C₃₃H₃₈N₄O₅S

1 reference

CHEMBL3184708 (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)NCC4=CC5=C(C=C4)OCO5

1 reference

CHEMBL3184708 (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)NCC4=CC5=C(C=C4)OCO5

1 reference

CHEMBL3184708 (English)

InChI=1S/C33H38N4O5S/c1-33(2,3)43(40)37-20-25-18-26(32(39)34-19-23-11-12-28-29(17-23)42-21-41-28)35-31(30(25)27(37)13-15-38)24-10-6-8-22(16-24)9-7-14-36(4)5/h6,8,10-12,16-18,27,38H,13-15,19-21H2,1-5H3,(H,34,39)/t27-,43?/m0/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL3184708 (English)

AUIPUTFGLWBLIN-LANXFFHOSA-N

11 October 2016

InChIKey

2 references

CHEMBL3184708 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3S)-N-(1,3-Benzodioxol-5-ylmethyl)-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-carboxamide (English)

11 October 2016

2 references

CHEMBL3184708 (English)

matched by identifier from

11 October 2016

InChIKey

AUIPUTFGLWBLIN-LANXFFHOSA-N

ChEBI ID

129060

mapping relation type

2 references

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (English)