(6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H26N4O3 — CID 97113531

About (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97113531) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97113531
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: Cc1ocnc1C(=O)N1CCC[C@@]2(CCC(=O)N(CCc3ccccn3)C2)C1
• InChI: InChI=1S/C21H26N4O3/c1-16-19(23-15-28-16)20(27)25-11-4-8-21(14-25)9-6-18(26)24(13-21)12-7-17-5-2-3-10-22-17/h2-3,5,10,15H,4,6-9,11-14H2,1H3/t21-/m0/s1
• InChIKey: NPUSVEKQKKMBOC-NRFANRHFSA-N
• XLogP: 2.47
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97113531) is (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1ocnc1C(=O)N1CCC[C@@]2(CCC(=O)N(CCc3ccccn3)C2)C1.

What is the InChIKey of (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is NPUSVEKQKKMBOC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-16-19(23-15-28-16)20(27)25-11-4-8-21(14-25)9-6-18(26)24(13-21)12-7-17-5-2-3-10-22-17/h2-3,5,10,15H,4,6-9,11-14H2,1H3/t21-/m0/s1.

What are the key properties of (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one?

(6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97113531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).