About 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 56676727) has the molecular formula C35H32N6O2
and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide.
Molecular Properties
| Compound Name | 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide |
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| PubChem CID | 56676727 |
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| Molecular Formula | C35H32N6O2 |
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| Molecular Weight | 568.68 g/mol |
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| Exact Mass | 568.26 |
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| IUPAC Name | 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide |
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| SMILES | Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 |
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| InChI | InChI=1S/C35H32N6O2/c1-22-17-29(9-10-30(22)23-3-5-24(6-4-23)35(43)39-28-13-15-40(2)16-14-28)41-33(42)12-8-26-19-36-32-11-7-25(18-31(32)34(26)41)27-20-37-38-21-27/h3-12,17-21,28H,13-16H2,1-2H3,(H,37,38)(H,39,43) |
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| InChIKey | CIFNTXGIRNWEEQ-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 95.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.68 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 56676727) is 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide is Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is CIFNTXGIRNWEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O2/c1-22-17-29(9-10-30(22)23-3-5-24(6-4-23)35(43)39-28-13-15-40(2)16-14-28)41-33(42)12-8-26-19-36-32-11-7-25(18-31(32)34(26)41)27-20-37-38-21-27/h3-12,17-21,28H,13-16H2,1-2H3,(H,37,38)(H,39,43).
What are the key properties of 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 568.68 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 56676727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).