(3S)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (Q27179652)

CHEMBL2357864 (English)

10 October 2016

chemical formula

C₃₅H₄₈N₄O₄S

1 reference

CHEMBL2357864 (English)

10 October 2016

canonical SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)NCCCN5CCOCC5

1 reference

CHEMBL2357864 (English)

10 October 2016

isomeric SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)NCCCN5CCOCC5

1 reference

CHEMBL2357864 (English)

InChI=1S/C35H48N4O4S/c1-35(2,3)44(42)39-25-29-24-30(34(41)36-16-8-17-38-18-21-43-22-19-38)37-33(32(29)31(39)15-20-40)28-14-7-13-27(23-28)12-6-11-26-9-4-5-10-26/h7,13-14,23-24,26,31,40H,4-5,8-11,15-22,25H2,1-3H3,(H,36,41)/t31-,44?/m0/s1

10 October 2016

Identifiers

InChI

1 reference

CHEMBL2357864 (English)

OLTIGOGRQNQZFN-RQPUMPGKSA-N

10 October 2016

InChIKey

2 references

CHEMBL2357864 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3S)-4-[3-(3-Cyclopentyl-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)

10 October 2016

2 references

CHEMBL2357864 (English)

matched by identifier from

10 October 2016

InChIKey

OLTIGOGRQNQZFN-RQPUMPGKSA-N

ChEBI ID

102756

mapping relation type

2 references

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