About 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one (PubChem CID 158644163) has the molecular formula C27H27N5O6
and a molecular weight of 517.54 g/mol. Its IUPAC name is 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one.
Molecular Properties
| Compound Name | 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one |
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| PubChem CID | 158644163 |
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| Molecular Formula | C27H27N5O6 |
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| Molecular Weight | 517.54 g/mol |
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| Exact Mass | 517.20 |
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| IUPAC Name | 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one |
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| SMILES | Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)c(=O)oc12 |
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| InChI | InChI=1S/C27H27N5O6/c1-17-25(37-22-9-11-30(2)12-10-22)8-5-19-13-20(27(34)38-26(17)19)14-24(33)23-16-31(29-28-23)15-18-3-6-21(7-4-18)32(35)36/h3-8,13,16,22H,9-12,14-15H2,1-2H3 |
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| InChIKey | IATIVJDQOWLZLL-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 133.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 517.54 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one?
The IUPAC name of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one (CID 158644163) is 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one.
What is the SMILES notation for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one?
The canonical SMILES for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one is Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)c(=O)oc12.
What is the InChIKey of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one?
The InChIKey is IATIVJDQOWLZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-17-25(37-22-9-11-30(2)12-10-22)8-5-19-13-20(27(34)38-26(17)19)14-24(33)23-16-31(29-28-23)15-18-3-6-21(7-4-18)32(35)36/h3-8,13,16,22H,9-12,14-15H2,1-2H3.
What are the key properties of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one?
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one has a molecular weight of 517.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one is sourced from PubChem (CID 158644163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).