IQ1

3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE

Created:	2011-08-15
Last modified:	2014-09-05

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1 entries where IQ1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	22

2D diagram of IQ1

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Chemical Component Summary
Name	3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE
Systematic Name (OpenEye OEToolkits)	3-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)quinoline
Formula	C₂₁ H₂₀ N₄
Molecular Weight	328.41
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c(c1cnc2c(c1)cccc2)c(c3ccncc3)nc4C(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4
InChI	InChI	1.03	InChI=1S/C21H20N4/c1-21(2,3)20-24-18(14-8-10-22-11-9-14)19(25-20)16-12-15-6-4-5-7-17(15)23-13-16/h4-13H,1-3H3,(H,24,25)
InChIKey	InChI	1.03	WOMTUQORZZQBPJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	56928045
ChEMBL	CHEMBL2030517

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.