[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride

C29H36ClN3O4 — CID 86688906

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride (PubChem CID 86688906) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride
• PubChem CID: 86688906
• Molecular Formula: C29H36ClN3O4
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.24
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride
• SMILES: CC(=O)N1CCN(C(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccccc2)CC1.[Cl-]
• InChI: InChI=1S/C29H36N3O4.ClH/c1-22(33)30-14-16-31(17-15-30)28(25-10-6-3-7-11-25)29(35)36-27-21-32(18-12-24(27)13-19-32)20-26(34)23-8-4-2-5-9-23;/h2-11,24,27-28H,12-21H2,1H3;1H/q+1;/p-1/t24?,27-,28?,32?;/m0./s1
• InChIKey: PPPWRXDWHNNFGH-VITOZMELSA-M
• XLogP: -0.07
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride (CID 86688906) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride.

What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride?

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride is CC(=O)N1CCN(C(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccccc2)CC1.[Cl-].

What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride?

The InChIKey is PPPWRXDWHNNFGH-VITOZMELSA-M. The full InChI is InChI=1S/C29H36N3O4.ClH/c1-22(33)30-14-16-31(17-15-30)28(25-10-6-3-7-11-25)29(35)36-27-21-32(18-12-24(27)13-19-32)20-26(34)23-8-4-2-5-9-23;/h2-11,24,27-28H,12-21H2,1H3;1H/q+1;/p-1/t24?,27-,28?,32?;/m0./s1.

What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride?

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride has a molecular weight of 526.08 g/mol, XLogP of -0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride is sourced from PubChem (CID 86688906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).