9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H28N6O2 — CID 72841227

About 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72841227) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72841227
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: Cc1nc(CC(=O)N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n[nH]1
• InChI: InChI=1S/C21H28N6O2/c1-16-23-18(25-24-16)14-20(29)26-12-8-21(9-13-26)7-5-19(28)27(15-21)11-6-17-4-2-3-10-22-17/h2-4,10H,5-9,11-15H2,1H3,(H,23,24,25)
• InChIKey: ZBFSAAVHOZDKKP-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72841227) is 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CC(=O)N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n[nH]1.

What is the InChIKey of 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is ZBFSAAVHOZDKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-16-23-18(25-24-16)14-20(29)26-12-8-21(9-13-26)7-5-19(28)27(15-21)11-6-17-4-2-3-10-22-17/h2-4,10H,5-9,11-15H2,1H3,(H,23,24,25).

What are the key properties of 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.50 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72841227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).