(3R)-2-tert-butylsulfinyl-4-[3-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (Q27218700)

BRD-K18449990-001-03-0 (English)

11 October 2016

chemical formula

C₃₇H₄₆N₄O₆S

1 reference

BRD-K18449990-001-03-0 (English)

11 October 2016

canonical SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CC4=CC(=C(C=C4)OC)OC)C(=O)NCCCN5CCOCC5

1 reference

BRD-K18449990-001-03-0 (English)

11 October 2016

isomeric SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CC4=CC(=C(C=C4)OC)OC)C(=O)NCCCN5CCOCC5

1 reference

BRD-K18449990-001-03-0 (English)

InChI=1S/C37H46N4O6S/c1-37(2,3)48(44)41-25-29-24-30(36(43)38-15-7-16-40-17-20-47-21-18-40)39-35(34(29)31(41)14-19-42)28-9-6-8-26(22-28)10-11-27-12-13-32(45-4)33(23-27)46-5/h6,8-9,12-13,22-24,31,42H,7,14-21,25H2,1-5H3,(H,38,43)/t31-,48?/m1/s1

11 October 2016

Identifiers

InChI

1 reference

BRD-K18449990-001-03-0 (English)

YDENBZUGLLSFCX-IHAKTQQMSA-N

11 October 2016

InChIKey

2 references

BRD-K18449990-001-03-0 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

BRD-K18449990-001-03-0 (English)

11 October 2016

ChEBI ID

126695

mapping relation type

2 references

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