About (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid (PubChem CID 44534879) has the molecular formula C26H32N4O7
and a molecular weight of 512.56 g/mol. Its IUPAC name is (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid.
Molecular Properties
| Compound Name | (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid |
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| PubChem CID | 44534879 |
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| Molecular Formula | C26H32N4O7 |
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| Molecular Weight | 512.56 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid |
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| SMILES | COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4ccncc4)CC3)c2c1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C24H30N4O3.C2H2O4/c1-30-20-2-3-23-22(16-20)21(6-11-27-23)24(29)17-28-13-7-18(8-14-28)26-12-15-31-19-4-9-25-10-5-19;3-1(4)2(5)6/h2-6,9-11,16,18,24,26,29H,7-8,12-15,17H2,1H3;(H,3,4)(H,5,6)/t24-;/m0./s1 |
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| InChIKey | PXAIFCXXSLQNFZ-JIDHJSLPSA-N |
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| XLogP | 1.96 |
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| TPSA | 154.34 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.56 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid?
The IUPAC name of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid (CID 44534879) is (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid.
What is the SMILES notation for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid?
The canonical SMILES for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4ccncc4)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid?
The InChIKey is PXAIFCXXSLQNFZ-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H30N4O3.C2H2O4/c1-30-20-2-3-23-22(16-20)21(6-11-27-23)24(29)17-28-13-7-18(8-14-28)26-12-15-31-19-4-9-25-10-5-19;3-1(4)2(5)6/h2-6,9-11,16,18,24,26,29H,7-8,12-15,17H2,1H3;(H,3,4)(H,5,6)/t24-;/m0./s1.
What are the key properties of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid?
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid has a molecular weight of 512.56 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-(2-pyridin-4-yloxyethylamino)piperidin-1-yl]ethanol;oxalic acid is sourced from PubChem (CID 44534879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).