6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C17H30N6O2 — CID 73130602

About 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 73130602) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 73130602
• Molecular Formula: C17H30N6O2
• Molecular Weight: 350.47 g/mol
• Exact Mass: 350.24
• IUPAC Name: 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: COCCNC(=O)C1CN2CCC1CC2Cn1cc(CN(C)C)nn1
• InChI: InChI=1S/C17H30N6O2/c1-21(2)9-14-10-23(20-19-14)11-15-8-13-4-6-22(15)12-16(13)17(24)18-5-7-25-3/h10,13,15-16H,4-9,11-12H2,1-3H3,(H,18,24)
• InChIKey: ARTRYHKUYFBLMW-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.47
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 73130602) is 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is COCCNC(=O)C1CN2CCC1CC2Cn1cc(CN(C)C)nn1.

What is the InChIKey of 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is ARTRYHKUYFBLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-21(2)9-14-10-23(20-19-14)11-15-8-13-4-6-22(15)12-16(13)17(24)18-5-7-25-3/h10,13,15-16H,4-9,11-12H2,1-3H3,(H,18,24).

What are the key properties of 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 350.47 g/mol, XLogP of -0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 73130602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).