About [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate
[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate (PubChem CID 69276182) has the molecular formula C32H37N2O3+
and a molecular weight of 497.66 g/mol. Its IUPAC name is [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate.
Molecular Properties
| Compound Name | [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate |
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| PubChem CID | 69276182 |
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| Molecular Formula | C32H37N2O3+ |
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| Molecular Weight | 497.66 g/mol |
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| Exact Mass | 497.28 |
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| IUPAC Name | [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate |
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| SMILES | Cc1cccc(N(Cc2ccccc2)C(=O)O[C@H]2C[N+]3(CCc4ccc5c(c4)CCO5)CCC2CC3)c1 |
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| InChI | InChI=1S/C32H37N2O3/c1-24-6-5-9-29(20-24)33(22-26-7-3-2-4-8-26)32(35)37-31-23-34(17-13-27(31)14-18-34)16-12-25-10-11-30-28(21-25)15-19-36-30/h2-11,20-21,27,31H,12-19,22-23H2,1H3/q+1/t27?,31-,34?/m0/s1 |
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| InChIKey | ICTAPUSDSZKSNR-XUKSGSAQSA-N |
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| XLogP | 5.92 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.66 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate?
The IUPAC name of [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate (CID 69276182) is [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate.
What is the SMILES notation for [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate?
The canonical SMILES for [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate is Cc1cccc(N(Cc2ccccc2)C(=O)O[C@H]2C[N+]3(CCc4ccc5c(c4)CCO5)CCC2CC3)c1.
What is the InChIKey of [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate?
The InChIKey is ICTAPUSDSZKSNR-XUKSGSAQSA-N. The full InChI is InChI=1S/C32H37N2O3/c1-24-6-5-9-29(20-24)33(22-26-7-3-2-4-8-26)32(35)37-31-23-34(17-13-27(31)14-18-34)16-12-25-10-11-30-28(21-25)15-19-36-30/h2-11,20-21,27,31H,12-19,22-23H2,1H3/q+1/t27?,31-,34?/m0/s1.
What are the key properties of [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate?
[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate has a molecular weight of 497.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate is sourced from PubChem (CID 69276182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).