N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid

C34H32N8O6 — CID 172988356

IUPACN'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid
SMILESCOC(C)C(=O)O.COC(C)c1nc(-c2ccc(C#Cc3ccccn3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2ccccn2)nc1
InChIInChI=1S/C17H14N4O2.C13H10N4O.C4H8O3/c1-12(22-2)17-20-16(21-23-17)13-6-7-15(19-11-13)9-8-14-5-3-4-10-18-14;14-13(17-18)10-4-5-12(16-9-10)7-6-11-3-1-2-8-15-11;1-3(7-2)4(5)6/h3-7,10-12H,1-2H3;1-5,8-9,18H,(H2,14,17);3H,1-2H3,(H,5,6)
InChIKeyPARADIQVOCOWOY-UHFFFAOYSA-N
MW648.68 g/mol
LogP3.71
Rot. Bonds6

About N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid

N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid (PubChem CID 172988356) has the molecular formula C34H32N8O6 and a molecular weight of 648.68 g/mol. Its IUPAC name is N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid.

Molecular Properties

Compound NameN'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid
PubChem CID172988356
Molecular FormulaC34H32N8O6
Molecular Weight648.68 g/mol
Exact Mass648.24
IUPAC NameN'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid
SMILESCOC(C)C(=O)O.COC(C)c1nc(-c2ccc(C#Cc3ccccn3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2ccccn2)nc1
InChIInChI=1S/C17H14N4O2.C13H10N4O.C4H8O3/c1-12(22-2)17-20-16(21-23-17)13-6-7-15(19-11-13)9-8-14-5-3-4-10-18-14;14-13(17-18)10-4-5-12(16-9-10)7-6-11-3-1-2-8-15-11;1-3(7-2)4(5)6/h3-7,10-12H,1-2H3;1-5,8-9,18H,(H2,14,17);3H,1-2H3,(H,5,6)
InChIKeyPARADIQVOCOWOY-UHFFFAOYSA-N
XLogP3.71
TPSA204.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 172963002
5-[2-(3-fluorophenyl)ethynyl]-N'-hydroxypyridine-2-carboximidamide;3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole;2-methoxypropanoic acid;hydrochloride
CID 172937688
2-bromo-5-isocyanopyridine;5-butan-2-yl-3-[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-1,2,4-oxadiazole;1-ethynyl-3-fluorobenzene;6-[2-(3-fluorophenyl)ethynyl]-N'-hydroxypyridine-3-carboximidamide;2-[2-(3-fluorophenyl)ethynyl]-5-isocyanopyridine;2-methylbutanoyl chloride
CID 172940848
N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
CID 123501344
N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 172929025
4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
CID 172984665
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 115619586
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2,2-diphenylacetate
CID 46688129
methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841371
N-[4-[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethoxy]phenyl]acetamide
CID 95788948
5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 90326288

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid?
The IUPAC name of N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid (CID 172988356) is N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid.
What is the SMILES notation for N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid?
The canonical SMILES for N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid is COC(C)C(=O)O.COC(C)c1nc(-c2ccc(C#Cc3ccccn3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2ccccn2)nc1.
What is the InChIKey of N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid?
The InChIKey is PARADIQVOCOWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2.C13H10N4O.C4H8O3/c1-12(22-2)17-20-16(21-23-17)13-6-7-15(19-11-13)9-8-14-5-3-4-10-18-14;14-13(17-18)10-4-5-12(16-9-10)7-6-11-3-1-2-8-15-11;1-3(7-2)4(5)6/h3-7,10-12H,1-2H3;1-5,8-9,18H,(H2,14,17);3H,1-2H3,(H,5,6).
What are the key properties of N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid?
N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid has a molecular weight of 648.68 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid is sourced from PubChem (CID 172988356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).