3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate

C58H66F8N12O7 — CID 159524241

About 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate

3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate (PubChem CID 159524241) has the molecular formula C58H66F8N12O7 and a molecular weight of 1195.23 g/mol. Its IUPAC name is 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate.

Molecular Properties

• Compound Name: 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate
• PubChem CID: 159524241
• Molecular Formula: C58H66F8N12O7
• Molecular Weight: 1195.23 g/mol
• Exact Mass: 1194.50
• IUPAC Name: 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate
• SMILES: CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCC(=O)O)CC3)cc12.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12.Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C29H32F4N6O3.C23H32N6O3.C6H2F4O/c1-2-3-4-22-36-26-18-15-17(5-6-21(18)35-29(34)27(26)37-22)39-10-8-38(9-11-39)12-14-41-13-7-23(40)42-28-24(32)19(30)16-20(31)25(28)33;1-2-3-4-19-26-21-17-15-16(5-6-18(17)25-23(24)22(21)27-19)29-10-8-28(9-11-29)12-14-32-13-7-20(30)31;7-2-1-3(8)5(10)6(11)4(2)9/h5-6,15-16H,2-4,7-14H2,1H3,(H2,34,35)(H,36,37);5-6,15H,2-4,7-14H2,1H3,(H2,24,25)(H,26,27)(H,30,31);1,11H
• InChIKey: MCEONCCQEGLFTJ-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 250.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.23
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate?

The IUPAC name of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate (CID 159524241) is 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate.

What is the SMILES notation for 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate?

The canonical SMILES for 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate is CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCC(=O)O)CC3)cc12.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12.Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate?

The InChIKey is MCEONCCQEGLFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O3.C23H32N6O3.C6H2F4O/c1-2-3-4-22-36-26-18-15-17(5-6-21(18)35-29(34)27(26)37-22)39-10-8-38(9-11-39)12-14-41-13-7-23(40)42-28-24(32)19(30)16-20(31)25(28)33;1-2-3-4-19-26-21-17-15-16(5-6-18(17)25-23(24)22(21)27-19)29-10-8-28(9-11-29)12-14-32-13-7-20(30)31;7-2-1-3(8)5(10)6(11)4(2)9/h5-6,15-16H,2-4,7-14H2,1H3,(H2,34,35)(H,36,37);5-6,15H,2-4,7-14H2,1H3,(H2,24,25)(H,26,27)(H,30,31);1,11H.

What are the key properties of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate?

3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate has a molecular weight of 1195.23 g/mol, XLogP of 9.32, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoic acid;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate is sourced from PubChem (CID 159524241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).