About N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide
N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide (PubChem CID 10052782) has the molecular formula C26H34N3O4+
and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide.
Molecular Properties
| Compound Name | N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide |
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| PubChem CID | 10052782 |
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| Molecular Formula | C26H34N3O4+ |
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| Molecular Weight | 452.58 g/mol |
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| Exact Mass | 452.25 |
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| IUPAC Name | N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide |
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| SMILES | COc1ccc(CCC(O)(C(=O)N[C@H]2C[N+]3(CCCC#N)CCC2CC3)c2ccco2)cc1 |
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| InChI | InChI=1S/C26H33N3O4/c1-32-22-8-6-20(7-9-22)10-13-26(31,24-5-4-18-33-24)25(30)28-23-19-29(15-3-2-14-27)16-11-21(23)12-17-29/h4-9,18,21,23,31H,2-3,10-13,15-17,19H2,1H3/p+1/t21?,23-,26?,29?/m0/s1 |
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| InChIKey | GUOWHUIJSPIZOZ-VHTXSSKDSA-O |
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| XLogP | 3.14 |
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| TPSA | 95.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 452.58 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide?
The IUPAC name of N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide (CID 10052782) is N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide.
What is the SMILES notation for N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide?
The canonical SMILES for N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide is COc1ccc(CCC(O)(C(=O)N[C@H]2C[N+]3(CCCC#N)CCC2CC3)c2ccco2)cc1.
What is the InChIKey of N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide?
The InChIKey is GUOWHUIJSPIZOZ-VHTXSSKDSA-O. The full InChI is InChI=1S/C26H33N3O4/c1-32-22-8-6-20(7-9-22)10-13-26(31,24-5-4-18-33-24)25(30)28-23-19-29(15-3-2-14-27)16-11-21(23)12-17-29/h4-9,18,21,23,31H,2-3,10-13,15-17,19H2,1H3/p+1/t21?,23-,26?,29?/m0/s1.
What are the key properties of N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide?
N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide has a molecular weight of 452.58 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-cyanopropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-(furan-2-yl)-2-hydroxy-4-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 10052782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).