1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea

C23H31N7O — CID 86876888

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea (PubChem CID 86876888) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea.

Molecular Properties

• Compound Name: 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
• PubChem CID: 86876888
• Molecular Formula: C23H31N7O
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.26
• IUPAC Name: 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
• SMILES: CCCC(NC(=O)NCc1ccc(N2CCCCCC2)nc1)c1nnc2ccccn12
• InChI: InChI=1S/C23H31N7O/c1-2-9-19(22-28-27-21-10-5-8-15-30(21)22)26-23(31)25-17-18-11-12-20(24-16-18)29-13-6-3-4-7-14-29/h5,8,10-12,15-16,19H,2-4,6-7,9,13-14,17H2,1H3,(H2,25,26,31)
• InChIKey: CWEKHZVXLDQPEC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea?

The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea (CID 86876888) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea.

What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea?

The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea is CCCC(NC(=O)NCc1ccc(N2CCCCCC2)nc1)c1nnc2ccccn12.

What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea?

The InChIKey is CWEKHZVXLDQPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-2-9-19(22-28-27-21-10-5-8-15-30(21)22)26-23(31)25-17-18-11-12-20(24-16-18)29-13-6-3-4-7-14-29/h5,8,10-12,15-16,19H,2-4,6-7,9,13-14,17H2,1H3,(H2,25,26,31).

What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea?

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea has a molecular weight of 421.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea is sourced from PubChem (CID 86876888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).