About 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (PubChem CID 159020715) has the molecular formula C31H36N4O4
and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.
Molecular Properties
| Compound Name | 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one |
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| PubChem CID | 159020715 |
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| Molecular Formula | C31H36N4O4 |
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| Molecular Weight | 528.65 g/mol |
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| Exact Mass | 528.27 |
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| IUPAC Name | 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one |
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| SMILES | Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(Cc4ccc(C(C)(C)C)cc4)nn3)c(=O)oc12 |
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| InChI | InChI=1S/C31H36N4O4/c1-20-28(38-25-12-14-34(5)15-13-25)11-8-22-16-23(30(37)39-29(20)22)17-27(36)26-19-35(33-32-26)18-21-6-9-24(10-7-21)31(2,3)4/h6-11,16,19,25H,12-15,17-18H2,1-5H3 |
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| InChIKey | JTQSLGUNLSRHNV-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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| TPSA | 90.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.65 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The IUPAC name of 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (CID 159020715) is 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.
What is the SMILES notation for 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The canonical SMILES for 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(Cc4ccc(C(C)(C)C)cc4)nn3)c(=O)oc12.
What is the InChIKey of 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The InChIKey is JTQSLGUNLSRHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-20-28(38-25-12-14-34(5)15-13-25)11-8-22-16-23(30(37)39-29(20)22)17-27(36)26-19-35(33-32-26)18-21-6-9-24(10-7-21)31(2,3)4/h6-11,16,19,25H,12-15,17-18H2,1-5H3.
What are the key properties of 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one has a molecular weight of 528.65 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is sourced from PubChem (CID 159020715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).