(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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate

C51H75F4N7O7 — CID 155140311

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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate (PubChem CID 155140311) has the molecular formula C51H75F4N7O7 and a molecular weight of 974.19 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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate
• PubChem CID: 155140311
• Molecular Formula: C51H75F4N7O7
• Molecular Weight: 974.19 g/mol
• Exact Mass: 973.57
• 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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]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)CC(C)(C)COCC(C)(C)COC)CC3)cc12
• InChI: InChI=1S/C51H75F4N7O7/c1-11-12-13-39-58-44-35-24-34(14-15-38(35)57-47(56)45(44)59-39)61-18-16-60(17-19-61)20-22-66-23-21-62(40(63)26-48(2,3)30-68-33-51(8,9)29-65-10)28-50(6,7)32-67-31-49(4,5)27-41(64)69-46-42(54)36(52)25-37(53)43(46)55/h14-15,24-25H,11-13,16-23,26-33H2,1-10H3,(H2,56,57)(H,58,59)
• InChIKey: NOEJRQFNGVSIDL-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 157.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.19
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate (CID 155140311) 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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]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)CC(C)(C)COCC(C)(C)COC)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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate?

The InChIKey is NOEJRQFNGVSIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75F4N7O7/c1-11-12-13-39-58-44-35-24-34(14-15-38(35)57-47(56)45(44)59-39)61-18-16-60(17-19-61)20-22-66-23-21-62(40(63)26-48(2,3)30-68-33-51(8,9)29-65-10)28-50(6,7)32-67-31-49(4,5)27-41(64)69-46-42(54)36(52)25-37(53)43(46)55/h14-15,24-25H,11-13,16-23,26-33H2,1-10H3,(H2,56,57)(H,58,59).

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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate has a molecular weight of 974.19 g/mol, XLogP of 8.73, 27 rotatable bonds, 2 hydrogen bond donors, and 12 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-[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoate is sourced from PubChem (CID 155140311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).