8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

C22H28N4O3 — CID 72921446

About 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72921446) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72921446
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: Cc1noc(C)c1C(=O)N1CCCC2(CCC(=O)N(CCc3ccccn3)C2)C1
• InChI: InChI=1S/C22H28N4O3/c1-16-20(17(2)29-24-16)21(28)26-12-5-9-22(15-26)10-7-19(27)25(14-22)13-8-18-6-3-4-11-23-18/h3-4,6,11H,5,7-10,12-15H2,1-2H3
• InChIKey: XEQTYNUCZMJNPW-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72921446) is 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1noc(C)c1C(=O)N1CCCC2(CCC(=O)N(CCc3ccccn3)C2)C1.

What is the InChIKey of 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is XEQTYNUCZMJNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-20(17(2)29-24-16)21(28)26-12-5-9-22(15-26)10-7-19(27)25(14-22)13-8-18-6-3-4-11-23-18/h3-4,6,11H,5,7-10,12-15H2,1-2H3.

What are the key properties of 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one?

8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72921446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).