7I1

3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide

Created:	2012-07-06
Last modified:	2014-09-05

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1 entries where 7I1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	21

2D diagram of 7I1

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Chemical Component Summary
Name	3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide
Systematic Name (OpenEye OEToolkits)	3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide
Formula	C₂₆ H₂₆ N₂ O₃
Molecular Weight	414.496
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc2c1ccccc1ccc2)c5oc4cccc(OC3CCNCC3)c4c5C
SMILES	CACTVS	3.385	Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)NCc4cccc5ccccc45
SMILES	OpenEye OEToolkits	1.9.2	Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)NCc4cccc5c4cccc5
Canonical SMILES	CACTVS	3.385	Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)NCc4cccc5ccccc45
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)NCc4cccc5c4cccc5
InChI	InChI	1.03	InChI=1S/C26H26N2O3/c1-17-24-22(30-20-12-14-27-15-13-20)10-5-11-23(24)31-25(17)26(29)28-16-19-8-4-7-18-6-2-3-9-21(18)19/h2-11,20,27H,12-16H2,1H3,(H,28,29)
InChIKey	InChI	1.03	JDZKIYVLMLQBQF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	60210952
ChEMBL	CHEMBL2171228

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.