4-(4-((2-(4-CHLOROPHENYL)-6-HYDROXY-4,4-DIMETHYL-CYCLOHEXEN-1-YL)METHYL)PIPERAZIN-1-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE

Details

Stereochemistry	RACEMIC
Molecular Formula	C45H50ClN7O8S
Molecular Weight	884.439
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4-(4-((2-(4-CHLOROPHENYL)-6-HYDROXY-4,4-DIMETHYL-CYCLOHEXEN-1-YL)METHYL)PIPERAZIN-1-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE

Structure Search

SMILES

CC1(C)CC(O)C(CN2CCN(CC2)C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(NCC5CCOCC5)C(=C4)[N+]([O-])=O)C(OC6=CN=C7NC=CC7=C6)=C3)=C(C1)C8=CC=C(Cl)C=C8

InChI

InChIKey=RJEVAEQFTYFVLE-UHFFFAOYSA-N

InChI=1S/C45H50ClN7O8S/c1-45(2)24-37(30-3-5-32(46)6-4-30)38(41(54)25-45)28-51-15-17-52(18-16-51)33-7-9-36(42(22-33)61-34-21-31-11-14-47-43(31)49-27-34)44(55)50-62(58,59)35-8-10-39(40(23-35)53(56)57)48-26-29-12-19-60-20-13-29/h3-11,14,21-23,27,29,41,48,54H,12-13,15-20,24-26,28H2,1-2H3,(H,47,49)(H,50,55)

HIDE SMILES / InChI

Approval Year

Name

Type

Language

4-(4-((2-(4-CHLOROPHENYL)-6-HYDROXY-4,4-DIMETHYL-CYCLOHEXEN-1-YL)METHYL)PIPERAZIN-1-YL)-N-(3-NITRO-4-(TETRAHYDROPYRAN-4-YLMETHYLAMINO)PHENYL)SULFONYL-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE

Systematic Name

English

VENETOCLAX METABOLITE M5

Common Name

English

Code System Code Type Description

FDA UNII

3X5C4LZD9R

Created by admin on Sat Dec 16 14:57:20 GMT 2023 , Edited by admin on Sat Dec 16 14:57:20 GMT 2023

PRIMARY

PUBCHEM

165411990