4M6

1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid

Created:	2015-04-15
Last modified:	2015-04-29

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1 entries where 4M6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	21

2D diagram of 4M6

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Chemical Component Summary
Name	1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₅ H₂₃ N O₃
Molecular Weight	385.455
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(c3n1CCCc2c1c(ccc2)c3CCCOc5c4ccccc4ccc5)=O
SMILES	CACTVS	3.385	OC(=O)c1n2CCCc3cccc(c1CCCOc4cccc5ccccc45)c23
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCC5
Canonical SMILES	CACTVS	3.385	OC(=O)c1n2CCCc3cccc(c1CCCOc4cccc5ccccc45)c23
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCC5
InChI	InChI	1.03	InChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)
InChIKey	InChI	1.03	XOMAOOTVWOCYAD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3426319
PubChem	91754241
ChEMBL	CHEMBL3426319

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.