[(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C27H36N5O3+ — CID 24999224

About [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 24999224) has the molecular formula C27H36N5O3+ and a molecular weight of 478.62 g/mol. Its IUPAC name is [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

• Compound Name: [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
• PubChem CID: 24999224
• Molecular Formula: C27H36N5O3+
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.28
• IUPAC Name: [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
• SMILES: C[C@@](C(=O)O[C@@H]1C[N+]2(CC(=O)Nc3cnccn3)CCC1CC2)(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C27H35N5O3/c1-27(22-8-4-2-5-9-22,31-14-6-3-7-15-31)26(34)35-23-19-32(16-10-21(23)11-17-32)20-25(33)30-24-18-28-12-13-29-24/h2,4-5,8-9,12-13,18,21,23H,3,6-7,10-11,14-17,19-20H2,1H3/p+1/t21?,23-,27+,32?/m1/s1
• InChIKey: HBESSADZMVANJT-YVAILVNOSA-O
• XLogP: 2.97
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The IUPAC name of [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 24999224) is [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

What is the SMILES notation for [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The canonical SMILES for [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is C[C@@](C(=O)O[C@@H]1C[N+]2(CC(=O)Nc3cnccn3)CCC1CC2)(c1ccccc1)N1CCCCC1.

What is the InChIKey of [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The InChIKey is HBESSADZMVANJT-YVAILVNOSA-O. The full InChI is InChI=1S/C27H35N5O3/c1-27(22-8-4-2-5-9-22,31-14-6-3-7-15-31)26(34)35-23-19-32(16-10-21(23)11-17-32)20-25(33)30-24-18-28-12-13-29-24/h2,4-5,8-9,12-13,18,21,23H,3,6-7,10-11,14-17,19-20H2,1H3/p+1/t21?,23-,27+,32?/m1/s1.

What are the key properties of [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

[(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 478.62 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 24999224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).