9OZ

N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide

Created:	2021-10-22
Last modified:	2022-03-02

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1 entries where 9OZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	17

2D diagram of 9OZ

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Chemical Component Summary
Name	N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2-methoxypyridin-4-yl)methyl]-2-[(1~{R})-1-naphthalen-1-ylethyl]-2-azaspiro[3.3]heptane-6-carboxamide
Formula	C₂₆ H₂₉ N₃ O₂
Molecular Weight	415.527
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(c1cccc2ccccc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1
SMILES	CACTVS	3.385	COc1cc(CNC(=O)C2CC3(C2)CN(C3)[CH](C)c4cccc5ccccc45)ccn1
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC
Canonical SMILES	CACTVS	3.385	COc1cc(CNC(=O)C2CC3(C2)CN(C3)[C@H](C)c4cccc5ccccc45)ccn1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC
InChI	InChI	1.03	InChI=1S/C26H29N3O2/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)29-16-26(17-29)13-21(14-26)25(30)28-15-19-10-11-27-24(12-19)31-2/h3-12,18,21H,13-17H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKey	InChI	1.03	RZDSJGBICFMVFS-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
PubChem	162639719

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.