About [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
[9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 11950827) has the molecular formula C29H33N3O4
and a molecular weight of 487.60 g/mol. Its IUPAC name is [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
Molecular Properties
| Compound Name | [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone |
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| PubChem CID | 11950827 |
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| Molecular Formula | C29H33N3O4 |
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| Molecular Weight | 487.60 g/mol |
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| Exact Mass | 487.25 |
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| IUPAC Name | [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone |
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| SMILES | COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc[n+]1[O-])CC2 |
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| InChI | InChI=1S/C29H33N3O4/c1-35-26-11-4-5-12-27(26)36-25-10-3-2-8-23(25)22-30-18-13-29(14-19-30)15-20-31(21-16-29)28(33)24-9-6-7-17-32(24)34/h2-12,17H,13-16,18-22H2,1H3 |
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| InChIKey | BEWXCKHNNXXEFC-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 68.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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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 | 487.60 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 11950827) is [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc[n+]1[O-])CC2.
What is the InChIKey of [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is BEWXCKHNNXXEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-35-26-11-4-5-12-27(26)36-25-10-3-2-8-23(25)22-30-18-13-29(14-19-30)15-20-31(21-16-29)28(33)24-9-6-7-17-32(24)34/h2-12,17H,13-16,18-22H2,1H3.
What are the key properties of [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 487.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 11950827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).