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Venetoclax Impurity 9

CAT: 1299-RM-V051409-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V051409-01Size:10 mg
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CAS Number
1235865-76-5
Synonyms
Methyl 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) benzoate
Molecular Formula
C34H37ClN4O3
Molecular Weight
585.15
Target Alternative Name
Venetoclax
Product Name Synonym
Methyl 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) benzoate

Chemical Information

Methyl 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)benzoate
CAS Number1235865-76-5
PubChem CID66713260
IUPAC Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
Molecular FormulaC34H37ClN4O3
Molecular Weight585.1
XLogP6.7
Topological Polar Surface Area70.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity958
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)OC)OC5=CN=C6C(=C5)C=CN6)C
InChI
InChI=1S/C34H37ClN4O3/c1-34(2)12-10-25(30(20-34)23-4-6-26(35)7-5-23)22-38-14-16-39(17-15-38)27-8-9-29(33(40)41-3)31(19-27)42-28-18-24-11-13-36-32(24)37-21-28/h4-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-3H3,(H,36,37)
InChIKey
WTJICTJVHMECBX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)benzoate
CAS: 1235865-76-5
CID: 66713260
Formula: C34H37ClN4O3
MW: 585.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.1
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass584.2554187
Monoisotopic Mass584.2554187
Topological Polar Surface Area70.7 Ų
Heavy Atom Count42
Formal Charge0
Complexity958
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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