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Alectinib Impurity 26

CAT: 1299-RM-A329026-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A329026-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256585-30-4
Synonyms
Tert-butyl 6-cyano-2- (2- (4-ethyl-3- (4-morpholinopiperidin-1-yl) phenyl) propan-2-yl) benzofuran-3-carboxylate
Molecular Formula
C34H43N3O4
Molecular Weight
557.74
Target Alternative Name
Alectinib
Product Name Synonym
Tert-butyl 6-cyano-2- (2- (4-ethyl-3- (4-morpholinopiperidin-1-yl) phenyl) propan-2-yl) benzofuran-3-carboxylate

Chemical Information

Tert-butyl 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1-benzofuran-3-carboxylate
CAS Number1256585-30-4
PubChem CID66835155
IUPAC Nametert-butyl 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1-benzofuran-3-carboxylate
Molecular FormulaC34H43N3O4
Molecular Weight557.7
XLogP6.9
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity939
SMILES
CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(O2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)N4CCC(CC4)N5CCOCC5
InChI
InChI=1S/C34H43N3O4/c1-7-24-9-10-25(21-28(24)37-14-12-26(13-15-37)36-16-18-39-19-17-36)34(5,6)31-30(32(38)41-33(2,3)4)27-11-8-23(22-35)20-29(27)40-31/h8-11,20-21,26H,7,12-19H2,1-6H3
InChIKey
AUJCKYOCSPLRQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tert-butyl 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1-benzofuran-3-carboxylate
CAS: 1256585-30-4
CID: 66835155
Formula: C34H43N3O4
MW: 557.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.7
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass557.32535686
Monoisotopic Mass557.32535686
Topological Polar Surface Area78.9 Ų
Heavy Atom Count41
Formal Charge0
Complexity939
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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