About 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177202) has the molecular formula C21H21N3O6
and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid |
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| PubChem CID | 118177202 |
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| Molecular Formula | C21H21N3O6 |
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| Molecular Weight | 411.41 g/mol |
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| Exact Mass | 411.14 |
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| IUPAC Name | 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid |
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| SMILES | COc1cccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)c1 |
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| InChI | InChI=1S/C21H21N3O6/c1-30-15-4-2-3-14(9-15)16-6-5-13(10-22-16)12-24-8-7-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-6,9-10,25H,7-8,11-12H2,1H3,(H,23,28)(H,26,27) |
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| InChIKey | QHYRLLOKIIVHLF-UHFFFAOYSA-N |
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| XLogP | 1.50 |
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| TPSA | 129.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 411.41 |
| LogP ≤ 5 | 1.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177202) is 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is COc1cccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)c1.
What is the InChIKey of 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is QHYRLLOKIIVHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-30-15-4-2-3-14(9-15)16-6-5-13(10-22-16)12-24-8-7-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-6,9-10,25H,7-8,11-12H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 411.41 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).