About 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid (PubChem CID 44535106) has the molecular formula C28H35N3O7
and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid.
Molecular Properties
| Compound Name | 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid |
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| PubChem CID | 44535106 |
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| Molecular Formula | C28H35N3O7 |
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| Molecular Weight | 525.60 g/mol |
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| Exact Mass | 525.25 |
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| IUPAC Name | 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid |
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| SMILES | COc1ccc2nccc([C@@H](O)CN3CCC(NCC(O)Cc4ccccc4)CC3)c2c1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C26H33N3O3.C2H2O4/c1-32-22-7-8-25-24(16-22)23(9-12-27-25)26(31)18-29-13-10-20(11-14-29)28-17-21(30)15-19-5-3-2-4-6-19;3-1(4)2(5)6/h2-9,12,16,20-21,26,28,30-31H,10-11,13-15,17-18H2,1H3;(H,3,4)(H,5,6)/t21?,26-;/m0./s1 |
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| InChIKey | JOVZVZCKCVMEHD-CMNLWRAASA-N |
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| XLogP | 2.09 |
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| TPSA | 152.45 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.60 |
| LogP ≤ 5 | 2.09 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid?
The IUPAC name of 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid (CID 44535106) is 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid.
What is the SMILES notation for 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid?
The canonical SMILES for 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCC(O)Cc4ccccc4)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid?
The InChIKey is JOVZVZCKCVMEHD-CMNLWRAASA-N. The full InChI is InChI=1S/C26H33N3O3.C2H2O4/c1-32-22-7-8-25-24(16-22)23(9-12-27-25)26(31)18-29-13-10-20(11-14-29)28-17-21(30)15-19-5-3-2-4-6-19;3-1(4)2(5)6/h2-9,12,16,20-21,26,28,30-31H,10-11,13-15,17-18H2,1H3;(H,3,4)(H,5,6)/t21?,26-;/m0./s1.
What are the key properties of 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid?
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid has a molecular weight of 525.60 g/mol, XLogP of 2.09, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid is sourced from PubChem (CID 44535106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).