About [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone
[4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 10165059) has the molecular formula C34H38N2O3
and a molecular weight of 522.69 g/mol. Its IUPAC name is [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone |
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| PubChem CID | 10165059 |
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| Molecular Formula | C34H38N2O3 |
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| Molecular Weight | 522.69 g/mol |
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| Exact Mass | 522.29 |
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| IUPAC Name | [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone |
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| SMILES | COc1ccc(CCN2C3CCC2CC(=C(c2ccccc2)c2ccc(C(=O)N4CCOCC4)cc2)C3)cc1 |
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| InChI | InChI=1S/C34H38N2O3/c1-38-32-15-7-25(8-16-32)17-18-36-30-13-14-31(36)24-29(23-30)33(26-5-3-2-4-6-26)27-9-11-28(12-10-27)34(37)35-19-21-39-22-20-35/h2-12,15-16,30-31H,13-14,17-24H2,1H3 |
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| InChIKey | AWSFWBXVJQWQTP-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 42.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 522.69 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone (CID 10165059) is [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone is COc1ccc(CCN2C3CCC2CC(=C(c2ccccc2)c2ccc(C(=O)N4CCOCC4)cc2)C3)cc1.
What is the InChIKey of [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is AWSFWBXVJQWQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-38-32-15-7-25(8-16-32)17-18-36-30-13-14-31(36)24-29(23-30)33(26-5-3-2-4-6-26)27-9-11-28(12-10-27)34(37)35-19-21-39-22-20-35/h2-12,15-16,30-31H,13-14,17-24H2,1H3.
What are the key properties of [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone?
[4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 522.69 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 10165059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).