N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid

C28H37F3N6O2 — CID 175736475

About N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid

N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 175736475) has the molecular formula C28H37F3N6O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 175736475
• Molecular Formula: C28H37F3N6O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.29
• IUPAC Name: N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
• SMILES: CN(CCCN)CCCNc1cc(-c2ccc(N3CCNCC3)cc2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H36N6.C2HF3O2/c1-31(16-4-12-27)17-5-13-29-26-20-25(30-24-7-3-2-6-23(24)26)21-8-10-22(11-9-21)32-18-14-28-15-19-32;3-2(4,5)1(6)7/h2-3,6-11,20,28H,4-5,12-19,27H2,1H3,(H,29,30);(H,6,7)
• InChIKey: ISEFMOQDNSQFLA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 106.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 175736475) is N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid is CN(CCCN)CCCNc1cc(-c2ccc(N3CCNCC3)cc2)nc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is ISEFMOQDNSQFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6.C2HF3O2/c1-31(16-4-12-27)17-5-13-29-26-20-25(30-24-7-3-2-6-23(24)26)21-8-10-22(11-9-21)32-18-14-28-15-19-32;3-2(4,5)1(6)7/h2-3,6-11,20,28H,4-5,12-19,27H2,1H3,(H,29,30);(H,6,7).

What are the key properties of N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?

N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 546.64 g/mol, XLogP of 4.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N'-[3-[[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]amino]propyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175736475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).