(Q27221490)

CHEMBL3185666 (English)

4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

11 October 2016

stereoisomer of

2 references

inferred from InChIKey

4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(2-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

inferred from InChI

2 references

inferred from InChIKey

4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(2-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₂₆H₂₅N₃O₄S

1 reference

CHEMBL3185666 (English)

11 October 2016

canonical SMILES

COC1=CC=CC=C1S(=O)(=O)N2CCC3C2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)NC3CO

1 reference

CHEMBL3185666 (English)

11 October 2016

isomeric SMILES

COC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@@H]3CO

1 reference

CHEMBL3185666 (English)

InChI=1S/C26H25N3O4S/c1-33-24-4-2-3-5-25(24)34(31,32)29-13-12-20-23(16-30)28-22-11-10-19(14-21(22)26(20)29)18-8-6-17(15-27)7-9-18/h2-11,14,20,23,26,28,30H,12-13,16H2,1H3/t20-,23-,26-/m1/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL3185666 (English)

CNSZSOIIGAOJAV-ROSOWXQZSA-N

11 October 2016

InChIKey

2 references

CHEMBL3185666 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

4-{(3aR,4S,9bR)-4-(Hydroxymethyl)-1-[(2-methoxyphenyl)sulfonyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-8-yl}benzonitrile (English)

11 October 2016

1 reference

CHEMBL3185666 (English)

11 October 2016

ChEBI ID

128455

mapping relation type

1 reference

4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (English)

11 October 2016

1 reference