About 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 56673418) has the molecular formula C36H34N6O2
and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide.
Molecular Properties
| Compound Name | 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide |
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| PubChem CID | 56673418 |
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| Molecular Formula | C36H34N6O2 |
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| Molecular Weight | 582.71 g/mol |
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| Exact Mass | 582.27 |
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| IUPAC Name | 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide |
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| SMILES | Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 |
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| InChI | InChI=1S/C36H34N6O2/c1-23-18-30(10-11-31(23)24-4-6-25(7-5-24)36(44)39-29-14-16-40(2)17-15-29)42-34(43)13-9-27-20-37-33-12-8-26(19-32(33)35(27)42)28-21-38-41(3)22-28/h4-13,18-22,29H,14-17H2,1-3H3,(H,39,44) |
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| InChIKey | LHQLXWLOIGQADE-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 85.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.71 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 56673418) is 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide is Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is LHQLXWLOIGQADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O2/c1-23-18-30(10-11-31(23)24-4-6-25(7-5-24)36(44)39-29-14-16-40(2)17-15-29)42-34(43)13-9-27-20-37-33-12-8-26(19-32(33)35(27)42)28-21-38-41(3)22-28/h4-13,18-22,29H,14-17H2,1-3H3,(H,39,44).
What are the key properties of 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 582.71 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 56673418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).