About (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide
(E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 54681511) has the molecular formula C22H25N3O7
and a molecular weight of 443.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide |
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| PubChem CID | 54681511 |
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| Molecular Formula | C22H25N3O7 |
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| Molecular Weight | 443.46 g/mol |
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| Exact Mass | 443.17 |
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| IUPAC Name | (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide |
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| SMILES | CN1C2CCC1CC(NC(=O)c1c(O)c3ccccc3[nH]c1=O)C2.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C18H21N3O3.C4H4O4/c1-21-11-6-7-12(21)9-10(8-11)19-17(23)15-16(22)13-4-2-3-5-14(13)20-18(15)24;5-3(6)1-2-4(7)8/h2-5,10-12H,6-9H2,1H3,(H,19,23)(H2,20,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | WVPTZZUWMNZPFC-WLHGVMLRSA-N |
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| XLogP | 1.30 |
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| TPSA | 160.03 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.46 |
| LogP ≤ 5 | 1.30 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide (CID 54681511) is (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide is CN1C2CCC1CC(NC(=O)c1c(O)c3ccccc3[nH]c1=O)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is WVPTZZUWMNZPFC-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H21N3O3.C4H4O4/c1-21-11-6-7-12(21)9-10(8-11)19-17(23)15-16(22)13-4-2-3-5-14(13)20-18(15)24;5-3(6)1-2-4(7)8/h2-5,10-12H,6-9H2,1H3,(H,19,23)(H2,20,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide?
(E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 1.30, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 54681511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).