About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 154684173) has the molecular formula C35H43NO3
and a molecular weight of 525.73 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate |
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| PubChem CID | 154684173 |
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| Molecular Formula | C35H43NO3 |
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| Molecular Weight | 525.73 g/mol |
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| Exact Mass | 525.32 |
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| IUPAC Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-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(C5CC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1 |
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| InChI | InChI=1S/C35H43NO3/c1-39-32(37)17-10-26-6-5-9-31(24-26)36(33(38)29-7-3-2-4-8-29)25-34-18-21-35(22-19-34,23-20-34)30-15-13-28(14-16-30)27-11-12-27/h5-6,9-10,13-17,24,27,29H,2-4,7-8,11-12,18-23,25H2,1H3/b17-10+ |
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| InChIKey | KREDIGMOKHWQAG-LICLKQGHSA-N |
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| XLogP | 7.96 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 525.73 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate (CID 154684173) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-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-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(C5CC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is KREDIGMOKHWQAG-LICLKQGHSA-N. The full InChI is InChI=1S/C35H43NO3/c1-39-32(37)17-10-26-6-5-9-31(24-26)36(33(38)29-7-3-2-4-8-29)25-34-18-21-35(22-19-34,23-20-34)30-15-13-28(14-16-30)27-11-12-27/h5-6,9-10,13-17,24,27,29H,2-4,7-8,11-12,18-23,25H2,1H3/b17-10+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 525.73 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 154684173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).