About bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate
bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate (PubChem CID 67785284) has the molecular formula C52H50N6O6
and a molecular weight of 855.01 g/mol. Its IUPAC name is bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate.
Molecular Properties
| Compound Name | bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate |
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| PubChem CID | 67785284 |
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| Molecular Formula | C52H50N6O6 |
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| Molecular Weight | 855.01 g/mol |
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| Exact Mass | 854.38 |
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| IUPAC Name | bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate |
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| SMILES | O=C(/C=C\C(=O)On1c(=O)cc(CCN2CCC(c3c[nH]c4ccccc34)CC2)c2ccccc21)On1c(=O)cc(CCN2CCC(c3c[nH]c4ccccc34)CC2)c2ccccc21 |
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| InChI | InChI=1S/C52H50N6O6/c59-49-31-37(23-29-55-25-19-35(20-26-55)43-33-53-45-13-5-1-11-41(43)45)39-9-3-7-15-47(39)57(49)63-51(61)17-18-52(62)64-58-48-16-8-4-10-40(48)38(32-50(58)60)24-30-56-27-21-36(22-28-56)44-34-54-46-14-6-2-12-42(44)46/h1-18,31-36,53-54H,19-30H2/b18-17- |
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| InChIKey | JNAVPQGYBYHGNY-ZCXUNETKSA-N |
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| XLogP | 7.29 |
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| TPSA | 134.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 855.01 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate (CID 67785284) is bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)On1c(=O)cc(CCN2CCC(c3c[nH]c4ccccc34)CC2)c2ccccc21)On1c(=O)cc(CCN2CCC(c3c[nH]c4ccccc34)CC2)c2ccccc21.
What is the InChIKey of bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate?
The InChIKey is JNAVPQGYBYHGNY-ZCXUNETKSA-N. The full InChI is InChI=1S/C52H50N6O6/c59-49-31-37(23-29-55-25-19-35(20-26-55)43-33-53-45-13-5-1-11-41(43)45)39-9-3-7-15-47(39)57(49)63-51(61)17-18-52(62)64-58-48-16-8-4-10-40(48)38(32-50(58)60)24-30-56-27-21-36(22-28-56)44-34-54-46-14-6-2-12-42(44)46/h1-18,31-36,53-54H,19-30H2/b18-17-.
What are the key properties of bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate?
bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate has a molecular weight of 855.01 g/mol, XLogP of 7.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-oxoquinolin-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67785284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).