[(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate

C24H36N5O4+ — CID 87456911

About [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate

[(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate (PubChem CID 87456911) has the molecular formula C24H36N5O4+ and a molecular weight of 458.58 g/mol. Its IUPAC name is [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate
• PubChem CID: 87456911
• Molecular Formula: C24H36N5O4+
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.28
• IUPAC Name: [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate
• SMILES: NC(=O)C(c1ncncn1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(C1CCCC1)C1CCCC1)C2
• InChI: InChI=1S/C24H35N5O4/c25-21(30)20(22-27-14-26-15-28-22)29-11-9-16(10-12-29)19(13-29)33-23(31)24(32,17-5-1-2-6-17)18-7-3-4-8-18/h14-20,32H,1-13H2,(H-,25,30)/p+1/t16?,19-,20?,29?/m0/s1
• InChIKey: QYOUUSGIAJCOTP-IFYKZTOHSA-O
• XLogP: 1.66
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate?

The IUPAC name of [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate (CID 87456911) is [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate.

What is the SMILES notation for [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate?

The canonical SMILES for [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate is NC(=O)C(c1ncncn1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(C1CCCC1)C1CCCC1)C2.

What is the InChIKey of [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate?

The InChIKey is QYOUUSGIAJCOTP-IFYKZTOHSA-O. The full InChI is InChI=1S/C24H35N5O4/c25-21(30)20(22-27-14-26-15-28-22)29-11-9-16(10-12-29)19(13-29)33-23(31)24(32,17-5-1-2-6-17)18-7-3-4-8-18/h14-20,32H,1-13H2,(H-,25,30)/p+1/t16?,19-,20?,29?/m0/s1.

What are the key properties of [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate?

[(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate has a molecular weight of 458.58 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate is sourced from PubChem (CID 87456911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).