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(Iso) -WAY-260022

CAT: 0931-T84320-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T84320-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1214914-38-1
Target
Serotonin Transporter, Others, Dopamine Receptor
Related Pathways
Others, GPCR/G Protein, Neuroscience
Purity
0.9936
Bioactivity
(Iso) -WAY-260022 ((Iso) -NRI-022) is a stereoisomer of WAY-260022, a norepinephrine reuptake inhibitor and selective inhibitor of 5-hydroxytryptamine and dopamine transport proteins.
Smiles
[C@@H](CN1C[C@H](C)N[C@H](C)C1)([C@]2(O)CCCCC2)C3=CC(OC(F)(F)F)=CC=C3
Molecular Formula
C21H31F3N2O2
Molecular Weight
400.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(Iso)-WAY-260022
CAS Number1214914-38-1
PubChem CID124581954
IUPAC Name1-[(1R)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
Molecular FormulaC21H31F3N2O2
Molecular Weight400.5
XLogP4.3
Topological Polar Surface Area44.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity487
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C[C@@H](C2=CC(=CC=C2)OC(F)(F)F)C3(CCCCC3)O
InChI
InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3/t15-,16+,19-/m0/s1
InChIKey
ZNDZJNVJUAKEQC-FCEWJHQRSA-N
Chemical Structure
2D Structure
2D structure of (Iso)-WAY-260022
CAS: 1214914-38-1
CID: 124581954
Formula: C21H31F3N2O2
MW: 400.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass400.23376272
Monoisotopic Mass400.23376272
Topological Polar Surface Area44.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BUP04019-01(Iso) -WAY-260022
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