methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride

C31H34ClN3O6 — CID 86660340

About methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride

methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride (PubChem CID 86660340) has the molecular formula C31H34ClN3O6 and a molecular weight of 580.08 g/mol. Its IUPAC name is methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride.

Molecular Properties

• Compound Name: methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride
• PubChem CID: 86660340
• Molecular Formula: C31H34ClN3O6
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.21
• IUPAC Name: methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride
• SMILES: COC(=O)c1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccc(OC)nc1.[Cl-]
• InChI: InChI=1S/C31H33N3O6.ClH/c1-38-28-13-12-23(18-32-28)29(33-25-11-7-6-10-24(25)30(36)39-2)31(37)40-27-20-34(16-14-22(27)15-17-34)19-26(35)21-8-4-3-5-9-21;/h3-13,18,22,27,29H,14-17,19-20H2,1-2H3;1H/t22?,27-,29?,34?;/m0./s1
• InChIKey: FOPXILVZRIERGA-OWHZFCJYSA-N
• XLogP: 1.07
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride?

The IUPAC name of methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride (CID 86660340) is methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride.

What is the SMILES notation for methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride?

The canonical SMILES for methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride is COC(=O)c1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccc(OC)nc1.[Cl-].

What is the InChIKey of methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride?

The InChIKey is FOPXILVZRIERGA-OWHZFCJYSA-N. The full InChI is InChI=1S/C31H33N3O6.ClH/c1-38-28-13-12-23(18-32-28)29(33-25-11-7-6-10-24(25)30(36)39-2)31(37)40-27-20-34(16-14-22(27)15-17-34)19-26(35)21-8-4-3-5-9-21;/h3-13,18,22,27,29H,14-17,19-20H2,1-2H3;1H/t22?,27-,29?,34?;/m0./s1.

What are the key properties of methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride?

methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride has a molecular weight of 580.08 g/mol, XLogP of 1.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]benzoate chloride is sourced from PubChem (CID 86660340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).