About 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide
5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 90149122) has the molecular formula C32H34N6O2
and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 90149122 |
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| Molecular Formula | C32H34N6O2 |
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| Molecular Weight | 534.66 g/mol |
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| Exact Mass | 534.27 |
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| IUPAC Name | 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide |
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| SMILES | CNC(=O)CCCCC[C@H](NC(=O)c1cc(C)n(-c2ccccc2)n1)c1ncc(-c2ccc3ccccc3c2)[nH]1 |
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| InChI | InChI=1S/C32H34N6O2/c1-22-19-28(37-38(22)26-13-5-3-6-14-26)32(40)36-27(15-7-4-8-16-30(39)33-2)31-34-21-29(35-31)25-18-17-23-11-9-10-12-24(23)20-25/h3,5-6,9-14,17-21,27H,4,7-8,15-16H2,1-2H3,(H,33,39)(H,34,35)(H,36,40)/t27-/m0/s1 |
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| InChIKey | QWUGDAUMUOLJCG-MHZLTWQESA-N |
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| XLogP | 5.89 |
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| TPSA | 104.70 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.66 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide (CID 90149122) is 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cc(C)n(-c2ccccc2)n1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is QWUGDAUMUOLJCG-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34N6O2/c1-22-19-28(37-38(22)26-13-5-3-6-14-26)32(40)36-27(15-7-4-8-16-30(39)33-2)31-34-21-29(35-31)25-18-17-23-11-9-10-12-24(23)20-25/h3,5-6,9-14,17-21,27H,4,7-8,15-16H2,1-2H3,(H,33,39)(H,34,35)(H,36,40)/t27-/m0/s1.
What are the key properties of 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide?
5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 90149122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).