[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C21H24N4O6 — CID 55312376

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 55312376) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

• Compound Name: [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
• PubChem CID: 55312376
• Molecular Formula: C21H24N4O6
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.17
• IUPAC Name: [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
• SMILES: COc1cccc(-c2noc(COC(=O)CN3C(=O)NC4(CCCCC4C)C3=O)n2)c1
• InChI: InChI=1S/C21H24N4O6/c1-13-6-3-4-9-21(13)19(27)25(20(28)23-21)11-17(26)30-12-16-22-18(24-31-16)14-7-5-8-15(10-14)29-2/h5,7-8,10,13H,3-4,6,9,11-12H2,1-2H3,(H,23,28)
• InChIKey: OZMXEQKPBNWVCX-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 55312376) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is COc1cccc(-c2noc(COC(=O)CN3C(=O)NC4(CCCCC4C)C3=O)n2)c1.

What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The InChIKey is OZMXEQKPBNWVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-13-6-3-4-9-21(13)19(27)25(20(28)23-21)11-17(26)30-12-16-22-18(24-31-16)14-7-5-8-15(10-14)29-2/h5,7-8,10,13H,3-4,6,9,11-12H2,1-2H3,(H,23,28).

What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 428.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 55312376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).