IR7

(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid

Created:	2022-01-26
Last modified:	2022-08-17

Find Related PDB Entry
1 entries where IR7 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	6

2D diagram of IR7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
Systematic Name (OpenEye OEToolkits)	2-[4-[2-(2-oxidanylidene-4-piperidin-4-yl-piperazin-1-yl)ethanoyl]phenoxy]ethanoic acid
Formula	C₁₉ H₂₅ N₃ O₅
Molecular Weight	375.419
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
SMILES	CACTVS	3.385	OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC(=O)O
InChI	InChI	1.03	InChI=1S/C19H25N3O5/c23-17(14-1-3-16(4-2-14)27-13-19(25)26)11-22-10-9-21(12-18(22)24)15-5-7-20-8-6-15/h1-4,15,20H,5-13H2,(H,25,26)
InChIKey	InChI	1.03	MUAXNFFODHNENM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9875449

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.