compound 29 [PMID: 17064898]   Click here for help

GtoPdb Ligand ID: 6208

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 78.35
Molecular weight 318.21
XLogP 1.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1CCN(CC1)c1ncc(nc1)C(=O)NC1CCCCC1
Isomeric SMILES OCC1CCN(CC1)c1ncc(nc1)C(=O)NC1CCCCC1
InChI InChI=1S/C17H26N4O2/c22-12-13-6-8-21(9-7-13)16-11-18-15(10-19-16)17(23)20-14-4-2-1-3-5-14/h10-11,13-14,22H,1-9,12H2,(H,20,23)
InChI Key JKQOZEOZKKMWQL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-cyclohexyl-5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 178102829
PubChem CID 73755189
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