About 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87101949) has the molecular formula C31H34N7+
and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
Molecular Properties
| Compound Name | 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine |
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| PubChem CID | 87101949 |
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| Molecular Formula | C31H34N7+ |
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| Molecular Weight | 504.66 g/mol |
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| Exact Mass | 504.29 |
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| IUPAC Name | 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine |
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| SMILES | Cc1cc(-c2ccccc2)nc2cc(C3=NC(C4CC(N5CCN(C)CC5)C4)=C4C=NC=C[N+]34N)ccc12 |
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| InChI | InChI=1S/C31H34N7/c1-21-16-27(22-6-4-3-5-7-22)34-28-19-23(8-9-26(21)28)31-35-30(29-20-33-10-15-38(29,31)32)24-17-25(18-24)37-13-11-36(2)12-14-37/h3-10,15-16,19-20,24-25H,11-14,17-18,32H2,1-2H3/q+1 |
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| InChIKey | XIYKAGWUVKDKTA-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 70.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 504.66 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87101949) is 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Cc1cc(-c2ccccc2)nc2cc(C3=NC(C4CC(N5CCN(C)CC5)C4)=C4C=NC=C[N+]34N)ccc12.
What is the InChIKey of 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is XIYKAGWUVKDKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N7/c1-21-16-27(22-6-4-3-5-7-22)34-28-19-23(8-9-26(21)28)31-35-30(29-20-33-10-15-38(29,31)32)24-17-25(18-24)37-13-11-36(2)12-14-37/h3-10,15-16,19-20,24-25H,11-14,17-18,32H2,1-2H3/q+1.
What are the key properties of 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 504.66 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87101949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).