2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C18H25N3O4 — CID 133138754

About 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 133138754) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• PubChem CID: 133138754
• Molecular Formula: C18H25N3O4
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.18
• IUPAC Name: 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• SMILES: COCCOCC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1ccccn1)C2
• InChI: InChI=1S/C18H25N3O4/c1-24-8-9-25-13-17(22)21-11-14-5-6-15(21)12-20(10-14)18(23)16-4-2-3-7-19-16/h2-4,7,14-15H,5-6,8-13H2,1H3/t14-,15+/m1/s1
• InChIKey: XQLRGDAORQAIND-CABCVRRESA-N
• XLogP: 0.81
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?

The IUPAC name of 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 133138754) is 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

What is the SMILES notation for 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?

The canonical SMILES for 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is COCCOCC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1ccccn1)C2.

What is the InChIKey of 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?

The InChIKey is XQLRGDAORQAIND-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O4/c1-24-8-9-25-13-17(22)21-11-14-5-6-15(21)12-20(10-14)18(23)16-4-2-3-7-19-16/h2-4,7,14-15H,5-6,8-13H2,1H3/t14-,15+/m1/s1.

What are the key properties of 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?

2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 347.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 133138754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).