4-(4-((2-(4-CHLOROPHENYL)-4-(HYDROXYMETHYL)-4-METHYL-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)-4-(HYDROXYMETHYL)-4-METHYL-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(CO)CCC(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=HADKUCSCFAXTQV-UHFFFAOYSA-N

InChI=1S/C45H50ClN7O8S/c1-45(29-54)14-10-33(39(25-45)31-2-4-34(46)5-3-31)28-51-16-18-52(19-17-51)35-6-8-38(42(23-35)61-36-22-32-11-15-47-43(32)49-27-36)44(55)50-62(58,59)37-7-9-40(41(24-37)53(56)57)48-26-30-12-20-60-21-13-30/h2-9,11,15,22-24,27,30,48,54H,10,12-14,16-21,25-26,28-29H2,1H3,(H,47,49)(H,50,55)

HIDE SMILES / InChI

Approval Year

Name

Type

Language

4-(4-((2-(4-CHLOROPHENYL)-4-(HYDROXYMETHYL)-4-METHYL-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 M2

Common Name

English

Code System Code Type Description

FDA UNII

S4Z2D3727T

Created by admin on Sat Dec 16 14:53:48 GMT 2023 , Edited by admin on Sat Dec 16 14:53:48 GMT 2023

PRIMARY

PUBCHEM

165411989