(2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate

C47H67F4N7O8 — CID 155132928

About (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate

(2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate (PubChem CID 155132928) has the molecular formula C47H67F4N7O8 and a molecular weight of 934.09 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate
• PubChem CID: 155132928
• Molecular Formula: C47H67F4N7O8
• Molecular Weight: 934.09 g/mol
• Exact Mass: 933.50
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate
• SMILES: CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCN(CC(C)(C)COCC(C)(C)CC(=O)Oc4c(F)c(F)cc(F)c4F)C(=O)CCOCCOCCOC)CC3)cc12
• InChI: InChI=1S/C47H67F4N7O8/c1-7-8-9-37-54-42-33-26-32(10-11-36(33)53-45(52)43(42)55-37)57-15-13-56(14-16-57)17-20-63-21-18-58(38(59)12-19-62-24-25-64-23-22-61-6)29-47(4,5)31-65-30-46(2,3)28-39(60)66-44-40(50)34(48)27-35(49)41(44)51/h10-11,26-27H,7-9,12-25,28-31H2,1-6H3,(H2,52,53)(H,54,55)
• InChIKey: JHNHIHDVGFVEAU-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 166.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.09
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate (CID 155132928) is (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate is CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCN(CC(C)(C)COCC(C)(C)CC(=O)Oc4c(F)c(F)cc(F)c4F)C(=O)CCOCCOCCOC)CC3)cc12.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate?

The InChIKey is JHNHIHDVGFVEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67F4N7O8/c1-7-8-9-37-54-42-33-26-32(10-11-36(33)53-45(52)43(42)55-37)57-15-13-56(14-16-57)17-20-63-21-18-58(38(59)12-19-62-24-25-64-23-22-61-6)29-47(4,5)31-65-30-46(2,3)28-39(60)66-44-40(50)34(48)27-35(49)41(44)51/h10-11,26-27H,7-9,12-25,28-31H2,1-6H3,(H2,52,53)(H,54,55).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate?

(2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate has a molecular weight of 934.09 g/mol, XLogP of 6.69, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 4-[3-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethyl-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate is sourced from PubChem (CID 155132928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).