3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride

C26H30Cl2FN5O — CID 90664445

About 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride

3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride (PubChem CID 90664445) 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]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
• PubChem CID: 90664445
• Molecular Formula: C26H30Cl2FN5O
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.18
• IUPAC Name: 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
• SMILES: Cc1ccc2c(c1)ncc1c(=O)n(CCCCN3CCN(c4ccccc4F)CC3)cnc12.Cl.Cl
• InChI: InChI=1S/C26H28FN5O.2ClH/c1-19-8-9-20-23(16-19)28-17-21-25(20)29-18-32(26(21)33)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
• InChIKey: CHMUHBIGLXLOQW-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?

The IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride (CID 90664445) is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride.

What is the SMILES notation for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?

The canonical SMILES for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride is Cc1ccc2c(c1)ncc1c(=O)n(CCCCN3CCN(c4ccccc4F)CC3)cnc12.Cl.Cl.

What is the InChIKey of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?

The InChIKey is CHMUHBIGLXLOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O.2ClH/c1-19-8-9-20-23(16-19)28-17-21-25(20)29-18-32(26(21)33)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]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?

3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-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]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride is sourced from PubChem (CID 90664445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).