About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 154684132) has the molecular formula C33H41NO4
and a molecular weight of 515.69 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate |
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| PubChem CID | 154684132 |
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| Molecular Formula | C33H41NO4 |
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| Molecular Weight | 515.69 g/mol |
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| Exact Mass | 515.30 |
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| IUPAC Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate |
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| SMILES | COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(OC)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1 |
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| InChI | InChI=1S/C33H41NO4/c1-37-29-14-12-27(13-15-29)33-20-17-32(18-21-33,19-22-33)24-34(31(36)26-8-4-3-5-9-26)28-10-6-7-25(23-28)11-16-30(35)38-2/h6-7,10-16,23,26H,3-5,8-9,17-22,24H2,1-2H3/b16-11+ |
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| InChIKey | TXGFQBKOECKEBC-LFIBNONCSA-N |
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| XLogP | 7.09 |
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| TPSA | 55.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.69 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate (CID 154684132) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(OC)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is TXGFQBKOECKEBC-LFIBNONCSA-N. The full InChI is InChI=1S/C33H41NO4/c1-37-29-14-12-27(13-15-29)33-20-17-32(18-21-33,19-22-33)24-34(31(36)26-8-4-3-5-9-26)28-10-6-7-25(23-28)11-16-30(35)38-2/h6-7,10-16,23,26H,3-5,8-9,17-22,24H2,1-2H3/b16-11+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 515.69 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 154684132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).