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JDTic

CAT: 0607-A3517-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-A3517-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Opioid antagonist
CAS Number
361444-66-8
Product Name Alternative
7-hydroxy-N-(1-(4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Field of Research
Endocrinology and Hormones Opioid Receptor
Purity
0.98
Solubility
Soluble in DMSO
Smiles
CC1CN(CC(NC(C2CC3=C(C=C(O)C=C3)CN2)=O)C(C)C)CCC1(C4=CC(O)=CC=C4)C
Molecular Formula
C28H39N3O3
Molecular Weight
465.63
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Jdtic
CAS Number361444-66-8
PubChem CID9956146
IUPAC Name(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Molecular FormulaC28H39N3O3
Molecular Weight465.6
XLogP4.6
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity688
SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O
InChI
InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
InChIKey
ZLVXBBHTMQJRSX-VMGNSXQWSA-N
Chemical Structure
2D Structure
2D structure of Jdtic
CAS: 361444-66-8
CID: 9956146
Formula: C28H39N3O3
MW: 465.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.6
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass465.29914211
Monoisotopic Mass465.29914211
Topological Polar Surface Area84.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-10486JDTic
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