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Venetoclax Impurity 8

CAT: 1299-RM-V051408-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V051408-01Size:10 mg
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CAS Number
1235865-77-6
Synonyms
2- ((1H-pyrrolo[2,3-b]pyridin-5-yl) oxy) -4- (4- ((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl) methyl) piperazin-1-yl) benzoic acid
Molecular Formula
C33H35ClN4O3
Molecular Weight
571.12
Target Alternative Name
Venetoclax
Product Name Synonym
2- ((1H-pyrrolo[2,3-b]pyridin-5-yl) oxy) -4- (4- ((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl) methyl) piperazin-1-yl) benzoic acid

Chemical Information

2-((1H-Pyrrolo(2,3-b)pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazin-1-yl)benzoic acid
CAS Number1235865-77-6
PubChem CID66713100
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
Molecular FormulaC33H35ClN4O3
Molecular Weight571.1
XLogP4.1
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity943
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)O)OC5=CN=C6C(=C5)C=CN6)C
InChI
InChI=1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40)
InChIKey
DMRMYQUGHOAQFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((1H-Pyrrolo(2,3-b)pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazin-1-yl)benzoic acid
CAS: 1235865-77-6
CID: 66713100
Formula: C33H35ClN4O3
MW: 571.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.1
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass570.2397687
Monoisotopic Mass570.2397687
Topological Polar Surface Area81.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity943
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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