(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C17H28N6O3 — CID 162917404

About (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 162917404) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 162917404
• Molecular Formula: C17H28N6O3
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.22
• IUPAC Name: (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: CC(=O)NCCNC(=O)[C@@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1
• InChI: InChI=1S/C17H28N6O3/c1-12(25)18-4-5-19-17(26)16-11-22-6-2-13(16)8-15(22)10-23-9-14(3-7-24)20-21-23/h9,13,15-16,24H,2-8,10-11H2,1H3,(H,18,25)(H,19,26)/t13-,15-,16-/m1/s1
• InChIKey: FSYFHHRBELBEDF-FVQBIDKESA-N
• XLogP: -1.22
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	3
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 (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 162917404) is (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(=O)NCCNC(=O)[C@@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1.

What is the InChIKey of (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is FSYFHHRBELBEDF-FVQBIDKESA-N. The full InChI is InChI=1S/C17H28N6O3/c1-12(25)18-4-5-19-17(26)16-11-22-6-2-13(16)8-15(22)10-23-9-14(3-7-24)20-21-23/h9,13,15-16,24H,2-8,10-11H2,1H3,(H,18,25)(H,19,26)/t13-,15-,16-/m1/s1.

What are the key properties of (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 364.45 g/mol, XLogP of -1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 162917404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).