ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride

C27H35Cl2FN6O4 — CID 70093461

About ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride

ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride (PubChem CID 70093461) has the molecular formula C27H35Cl2FN6O4 and a molecular weight of 597.52 g/mol. Its IUPAC name is ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride
• PubChem CID: 70093461
• Molecular Formula: C27H35Cl2FN6O4
• Molecular Weight: 597.52 g/mol
• Exact Mass: 596.21
• IUPAC Name: ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride
• SMILES: CCO.Cl.Cl.O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H27FN6O3.C2H6O.2ClH/c26-19-4-2-17(3-5-19)16-31-9-11-32(12-10-31)25(34)27-8-1-13-35-20-6-7-21-18(14-20)15-22-23(28-21)30-24(33)29-22;1-2-3;;/h2-7,14-15H,1,8-13,16H2,(H,27,34)(H2,28,29,30,33);3H,2H2,1H3;2*1H
• InChIKey: ZEXILVNUBGXHAB-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 126.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride?

The IUPAC name of ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride (CID 70093461) is ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride.

What is the SMILES notation for ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride?

The canonical SMILES for ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride is CCO.Cl.Cl.O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1.

What is the InChIKey of ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride?

The InChIKey is ZEXILVNUBGXHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3.C2H6O.2ClH/c26-19-4-2-17(3-5-19)16-31-9-11-32(12-10-31)25(34)27-8-1-13-35-20-6-7-21-18(14-20)15-22-23(28-21)30-24(33)29-22;1-2-3;;/h2-7,14-15H,1,8-13,16H2,(H,27,34)(H2,28,29,30,33);3H,2H2,1H3;2*1H.

What are the key properties of ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride?

ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride has a molecular weight of 597.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;4-[(4-fluorophenyl)methyl]-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 70093461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).