About methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate
methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 155061911) has the molecular formula C33H41NO5
and a molecular weight of 531.69 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate |
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| PubChem CID | 155061911 |
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| Molecular Formula | C33H41NO5 |
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| Molecular Weight | 531.69 g/mol |
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| Exact Mass | 531.30 |
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| IUPAC Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate |
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| SMILES | COC(=O)/C=C/c1cccc(N(CC2CCC3(c4ccc(OC)cc4)CC2CCO3)C(=O)C2CCCCC2)c1 |
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| InChI | InChI=1S/C33H41NO5/c1-37-30-14-12-28(13-15-30)33-19-17-27(26(22-33)18-20-39-33)23-34(32(36)25-8-4-3-5-9-25)29-10-6-7-24(21-29)11-16-31(35)38-2/h6-7,10-16,21,25-27H,3-5,8-9,17-20,22-23H2,1-2H3/b16-11+ |
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| InChIKey | RRXMOKOWVUDQHV-LFIBNONCSA-N |
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| XLogP | 6.53 |
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| TPSA | 65.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.69 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate (CID 155061911) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC2CCC3(c4ccc(OC)cc4)CC2CCO3)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is RRXMOKOWVUDQHV-LFIBNONCSA-N. The full InChI is InChI=1S/C33H41NO5/c1-37-30-14-12-28(13-15-30)33-19-17-27(26(22-33)18-20-39-33)23-34(32(36)25-8-4-3-5-9-25)29-10-6-7-24(21-29)11-16-31(35)38-2/h6-7,10-16,21,25-27H,3-5,8-9,17-20,22-23H2,1-2H3/b16-11+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 531.69 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[1-(4-methoxyphenyl)-2-oxabicyclo[3.3.1]nonan-6-yl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 155061911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).