[(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

C31H38ClN3O2 — CID 87650421

About [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

[(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (PubChem CID 87650421) has the molecular formula C31H38ClN3O2 and a molecular weight of 520.12 g/mol. Its IUPAC name is [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

Molecular Properties

• Compound Name: [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
• PubChem CID: 87650421
• Molecular Formula: C31H38ClN3O2
• Molecular Weight: 520.12 g/mol
• Exact Mass: 519.27
• IUPAC Name: [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
• SMILES: O=C(O[C@H]1C[N+]2(C(C3=NN=CC3)c3ccccc3)CCC1CC2)C1(c2ccccc2)CCCCCC1.[Cl-]
• InChI: InChI=1S/C31H38N3O2.ClH/c35-30(31(18-9-1-2-10-19-31)26-13-7-4-8-14-26)36-28-23-34(21-16-24(28)17-22-34)29(27-15-20-32-33-27)25-11-5-3-6-12-25;/h3-8,11-14,20,24,28-29H,1-2,9-10,15-19,21-23H2;1H/q+1;/p-1/t24?,28-,29?,34?;/m0./s1
• InChIKey: FNFMWQMHSNLZLB-UCAIFWFFSA-M
• XLogP: 3.01
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.12
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

The IUPAC name of [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (CID 87650421) is [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

What is the SMILES notation for [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

The canonical SMILES for [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is O=C(O[C@H]1C[N+]2(C(C3=NN=CC3)c3ccccc3)CCC1CC2)C1(c2ccccc2)CCCCCC1.[Cl-].

What is the InChIKey of [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

The InChIKey is FNFMWQMHSNLZLB-UCAIFWFFSA-M. The full InChI is InChI=1S/C31H38N3O2.ClH/c35-30(31(18-9-1-2-10-19-31)26-13-7-4-8-14-26)36-28-23-34(21-16-24(28)17-22-34)29(27-15-20-32-33-27)25-11-5-3-6-12-25;/h3-8,11-14,20,24,28-29H,1-2,9-10,15-19,21-23H2;1H/q+1;/p-1/t24?,28-,29?,34?;/m0./s1.

What are the key properties of [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

[(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride has a molecular weight of 520.12 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is sourced from PubChem (CID 87650421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).