AJ9

3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one

Created:	2021-11-29
Last modified:	2022-08-22

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1 entries where AJ9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	12

2D diagram of AJ9

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Chemical Component Summary
Name	3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one
Synonyms	7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
Systematic Name (OpenEye OEToolkits)	3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one
Formula	C₂₄ H₂₇ N O₃
Molecular Weight	377.476
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C
Canonical SMILES	CACTVS	3.385	CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C
InChI	InChI	1.06	InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3
InChIKey	InChI	1.06	MWFBGTXYOJLQIW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155535905
ChEMBL	CHEMBL4598256

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.