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Alectinib Impurity 2

CAT: 1299-RM-A329002-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A329002-03Size:50 mg
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CAS Number
1256585-14-4
Synonyms
8- (4-aminopiperidin-1-yl) -9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
Molecular Formula
C26H28N4O
Molecular Weight
412.54
Target Alternative Name
Alectinib
Product Name Synonym
8- (4-aminopiperidin-1-yl) -9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

Chemical Information

8-(4-Amino-1-piperidinyl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-5H-benzo(b)carbazole-3-carbonitrile
CAS Number1256585-14-4
PubChem CID66834636
IUPAC Name8-(4-aminopiperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Molecular FormulaC26H28N4O
Molecular Weight412.5
XLogP4.6
Topological Polar Surface Area85.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity748
SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)N)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C
InChI
InChI=1S/C26H28N4O/c1-4-16-12-19-20(13-22(16)30-9-7-17(28)8-10-30)26(2,3)25-23(24(19)31)18-6-5-15(14-27)11-21(18)29-25/h5-6,11-13,17,29H,4,7-10,28H2,1-3H3
InChIKey
VGJLXNWBXFHENP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-(4-Amino-1-piperidinyl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-5H-benzo(b)carbazole-3-carbonitrile
CAS: 1256585-14-4
CID: 66834636
Formula: C26H28N4O
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass412.22631153
Monoisotopic Mass412.22631153
Topological Polar Surface Area85.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity748
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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