compound 3 [PMID: 12470711]   Click here for help

GtoPdb Ligand ID: 6364

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 68.39
Molecular weight 295.18
XLogP 3.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCOC(=O)c1[nH]c(c(c1C)C(=O)OCC(C)(C)C)C
Isomeric SMILES CCCOC(=O)c1[nH]c(c(c1C)C(=O)OCC(C)(C)C)C
InChI InChI=1S/C16H25NO4/c1-7-8-20-15(19)13-10(2)12(11(3)17-13)14(18)21-9-16(4,5)6/h17H,7-9H2,1-6H3
InChI Key JFOGEVBSXYRAFN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(2,2-dimethylpropyl) 2-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 3 [PMID: 12470711]
Other databases
GtoPdb PubChem SID 178102982
PubChem CID 73755211
Search Google for chemical match using the InChIKey JFOGEVBSXYRAFN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JFOGEVBSXYRAFN
UniChem Compound Search for chemical match using the InChIKey JFOGEVBSXYRAFN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JFOGEVBSXYRAFN-UHFFFAOYSA-N