VU0469650   Click here for help

GtoPdb Ligand ID: 6337

Compound class: Synthetic organic
Comment: There is some ambiguity in the reference as to the exact stereochemistry of this ligand. Please see reference [1] for an image representing the structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 60.23
Molecular weight 378.24
XLogP 4.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ncccc1N1CCN(C(C1)C)C(=O)C12CC3CC(C2)C(C(C1)C3)C
Isomeric SMILES N#Cc1ncccc1N1CCN([C@@H](C1)C)C(=O)C12CC3CC(C2)C(C(C1)C3)C
InChI InChI=1S/C23H30N4O/c1-15-14-26(21-4-3-5-25-20(21)13-24)6-7-27(15)22(28)23-10-17-8-18(11-23)16(2)19(9-17)12-23/h3-5,15-19H,6-12,14H2,1-2H3/t15-,16?,17?,18?,19?,23?/m1/s1
InChI Key HPOKCTFUFZGTGF-ABYMYHKNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(3R)-3-methyl-4-[(4-methyladamantan-1-yl)carbonyl]piperazin-1-yl]pyridine-2-carbonitrile
Database Links Click here for help
Specialist databases
GPCRdb Ligand VU0469650
Other databases
CAS Registry No. 1443748-47-7 (source: Scifinder)
GtoPdb PubChem SID 178102955
PubChem CID 73755207
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