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4-Me-PDTic

CAT: 0013-GTR19210214-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210214-02Size:50 mg
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Description
4-Me-PDTic is a selective and high-affinity antagonist of the kappa opioid receptor (KOR) . It is a valuable research tool for investigating KOR function in both in vitro binding assays and in vivo behavioral models related to addiction, depression, and pain.
CAS Number
2209073-31-2
Smiles
C (N[C@H] (CN1CCC (C) CC1) C (C) C) (=O) [C@H]2CC=3C (CN2) =CC (O) =CC3
Molecular Formula
C21H33N3O2
Molecular Weight
359.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-Me-PDTic
CAS Number2209073-31-2
PubChem CID134355274
IUPAC Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Molecular FormulaC21H33N3O2
Molecular Weight359.5
XLogP3.1
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity462
SMILES
CC1CCN(CC1)C[C@H](C(C)C)NC(=O)[C@H]2CC3=C(CN2)C=C(C=C3)O
InChI
InChI=1S/C21H33N3O2/c1-14(2)20(13-24-8-6-15(3)7-9-24)23-21(26)19-11-16-4-5-18(25)10-17(16)12-22-19/h4-5,10,14-15,19-20,22,25H,6-9,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKey
QHBNPMPKVNZQAM-WOJBJXKFSA-N
Chemical Structure
2D Structure
2D structure of 4-Me-PDTic
CAS: 2209073-31-2
CID: 134355274
Formula: C21H33N3O2
MW: 359.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.5
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass359.25727730
Monoisotopic Mass359.25727730
Topological Polar Surface Area64.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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