About 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride (PubChem CID 90664811) has the molecular formula C26H30Cl2FN5O
and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride.
Molecular Properties
| Compound Name | 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride |
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| PubChem CID | 90664811 |
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| Molecular Formula | C26H30Cl2FN5O |
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| Molecular Weight | 518.46 g/mol |
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| Exact Mass | 517.18 |
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| IUPAC Name | 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride |
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| SMILES | Cc1ccc2ncc3c(=O)n(CCCCN4CCN(c5ccccc5F)CC4)cnc3c2c1.Cl.Cl |
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| InChI | InChI=1S/C26H28FN5O.2ClH/c1-19-8-9-23-20(16-19)25-21(17-28-23)26(33)32(18-29-25)11-5-4-10-30-12-14-31(15-13-30)24-7-3-2-6-22(24)27;;/h2-3,6-9,16-18H,4-5,10-15H2,1H3;2*1H |
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| InChIKey | ZQEPLIISXPPDSP-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 54.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.46 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?
The IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride (CID 90664811) is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride.
What is the SMILES notation for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?
The canonical SMILES for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride is Cc1ccc2ncc3c(=O)n(CCCCN4CCN(c5ccccc5F)CC4)cnc3c2c1.Cl.Cl.
What is the InChIKey of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?
The InChIKey is ZQEPLIISXPPDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O.2ClH/c1-19-8-9-23-20(16-19)25-21(17-28-23)26(33)32(18-29-25)11-5-4-10-30-12-14-31(15-13-30)24-7-3-2-6-22(24)27;;/h2-3,6-9,16-18H,4-5,10-15H2,1H3;2*1H.
What are the key properties of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride has a molecular weight of 518.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride is sourced from PubChem (CID 90664811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).