35E

[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol

Created:	2014-06-18
Last modified:	2014-12-17

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1 entries where 35E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	17

2D diagram of 35E

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Chemical Component Summary
Name	[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
Systematic Name (OpenEye OEToolkits)	[1-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol
Formula	C₂₂ H₂₅ N₅ O₂
Molecular Weight	391.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4ccnc(OC3CN(c1nc2c(cc1)cccc2)C3)c4N5CCC(CC5)CO
SMILES	CACTVS	3.385	OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5CCC(CC5)CO
Canonical SMILES	CACTVS	3.385	OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5CCC(CC5)CO
InChI	InChI	1.03	InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
InChIKey	InChI	1.03	VIXNRMUNIQTMQR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2180767
PubChem	58547833
ChEMBL	CHEMBL2180767

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