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Alectinib M4 metabolite

CAT: 0572-TRC-A521150-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A521150-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256585-04-2
Synonyms
9-Ethyl-6,11-dihydro-8-[4-[(2-hydroxyethyl)amino]-1-piperidinyl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Hazard Statement
Suspected of damaging fertility or the unborn child
Purity
>95% (HPLC)
Smiles
OCCNC1CCN(C2=CC(C(C)(C)C(C(C=CC(C#N)=C3)=C3N4)=C4C5=O)=C5C=C2CC)CC1
Molecular Formula
C28H32N4O2
Molecular Weight
456.58
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5H-Benzo(b)carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-8-(4-((2-hydroxyethyl)amino)-1-piperidinyl)-6,6-dimethyl-11-oxo-
CAS Number1256585-04-2
PubChem CID66835300
IUPAC Name9-ethyl-8-[4-(2-hydroxyethylamino)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Molecular FormulaC28H32N4O2
Molecular Weight456.6
XLogP4.5
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity797
SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)NCCO)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C
InChI
InChI=1S/C28H32N4O2/c1-4-18-14-21-22(15-24(18)32-10-7-19(8-11-32)30-9-12-33)28(2,3)27-25(26(21)34)20-6-5-17(16-29)13-23(20)31-27/h5-6,13-15,19,30-31,33H,4,7-12H2,1-3H3
InChIKey
XNKBNGIKXNABDO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5H-Benzo(b)carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-8-(4-((2-hydroxyethyl)amino)-1-piperidinyl)-6,6-dimethyl-11-oxo-
CAS: 1256585-04-2
CID: 66835300
Formula: C28H32N4O2
MW: 456.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.6
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass456.25252628
Monoisotopic Mass456.25252628
Topological Polar Surface Area92.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity797
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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