9OG

4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile

Created:	2017-05-23
Last modified:	2017-08-16

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3 entries where 9OG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	17

2D diagram of 9OG

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Chemical Component Summary
Name	4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[2-[(2-azanyl-4-methyl-quinolin-7-yl)methylamino]ethyl]benzenecarbonitrile
Formula	C₂₀ H₂₀ N₄
Molecular Weight	316.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C
SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N
Canonical SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N
InChI	InChI	1.03	InChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
InChIKey	InChI	1.03	CNMLPDIDKJDXOA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4064297
PubChem	121250401
ChEMBL	CHEMBL4064297

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