About [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone
[4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone (PubChem CID 167868234) has the molecular formula C41H38N8O3
and a molecular weight of 690.81 g/mol. Its IUPAC name is [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone.
Molecular Properties
| Compound Name | [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone |
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| PubChem CID | 167868234 |
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| Molecular Formula | C41H38N8O3 |
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| Molecular Weight | 690.81 g/mol |
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| Exact Mass | 690.31 |
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| IUPAC Name | [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone |
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| SMILES | COc1nccc(N(C)c2ccc(C)c(-c3cn(CC4(O)CCN(C(=O)c5cc(-c6cccc7ccccc67)nc6ccccc56)CC4)nn3)c2)n1 |
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| InChI | InChI=1S/C41H38N8O3/c1-27-15-16-29(47(2)38-17-20-42-40(44-38)52-3)23-33(27)37-25-49(46-45-37)26-41(51)18-21-48(22-19-41)39(50)34-24-36(43-35-14-7-6-12-32(34)35)31-13-8-10-28-9-4-5-11-30(28)31/h4-17,20,23-25,51H,18-19,21-22,26H2,1-3H3 |
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| InChIKey | UTSFGCZIXBYLPO-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 122.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 690.81 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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Analyze [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone?
The IUPAC name of [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone (CID 167868234) is [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone?
The canonical SMILES for [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone is COc1nccc(N(C)c2ccc(C)c(-c3cn(CC4(O)CCN(C(=O)c5cc(-c6cccc7ccccc67)nc6ccccc56)CC4)nn3)c2)n1.
What is the InChIKey of [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone?
The InChIKey is UTSFGCZIXBYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N8O3/c1-27-15-16-29(47(2)38-17-20-42-40(44-38)52-3)23-33(27)37-25-49(46-45-37)26-41(51)18-21-48(22-19-41)39(50)34-24-36(43-35-14-7-6-12-32(34)35)31-13-8-10-28-9-4-5-11-30(28)31/h4-17,20,23-25,51H,18-19,21-22,26H2,1-3H3.
What are the key properties of [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone?
[4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone has a molecular weight of 690.81 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]methyl]piperidin-1-yl]-(2-naphthalen-1-ylquinolin-4-yl)methanone is sourced from PubChem (CID 167868234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).