1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane

C17H22N4O2 — CID 139599368

IUPAC1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCN1CCN(c2noc(-c3ccccc3)n2)CC12CCOCC2
InChIInChI=1S/C17H22N4O2/c1-20-9-10-21(13-17(20)7-11-22-12-8-17)16-18-15(23-19-16)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeySDEFKIXQSAXNRO-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.04
Rot. Bonds2

About 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane

1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane (PubChem CID 139599368) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
PubChem CID139599368
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCN1CCN(c2noc(-c3ccccc3)n2)CC12CCOCC2
InChIInChI=1S/C17H22N4O2/c1-20-9-10-21(13-17(20)7-11-22-12-8-17)16-18-15(23-19-16)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeySDEFKIXQSAXNRO-UHFFFAOYSA-N
XLogP2.04
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3-methylbutyl)piperazin-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133482061
3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133482280
(5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95717468
[(3R)-3-benzyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]methanol
CID 95223927
(5S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97112209
1-methyl-4-(9-methylpurin-2-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
CID 157017615
(3R)-1'-(5-phenyl-1,2,4-oxadiazol-3-yl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 95707316
5-phenyl-3-(4-pyridazin-3-ylpiperazin-1-yl)-1,2,4-oxadiazole
CID 133482718
1-adamantyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 133481703
(3S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-amine
CID 59028714
(3R,4R)-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-propan-2-ylpyrrolidin-3-ol
CID 70726722
2-(2-methoxyethyl)-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70731379

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane (CID 139599368) is 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane is CN1CCN(c2noc(-c3ccccc3)n2)CC12CCOCC2.
What is the InChIKey of 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane?
The InChIKey is SDEFKIXQSAXNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20-9-10-21(13-17(20)7-11-22-12-8-17)16-18-15(23-19-16)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3.
What are the key properties of 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane?
1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane has a molecular weight of 314.39 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 139599368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).