(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate

C33H41F4N5O4 — CID 135137398

About (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate (PubChem CID 135137398) has the molecular formula C33H41F4N5O4 and a molecular weight of 647.71 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate
• PubChem CID: 135137398
• Molecular Formula: C33H41F4N5O4
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.31
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN(C)CCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C33H41F4N5O4/c1-3-4-12-26-40-30-31(22-10-5-6-11-25(22)39-33(30)38)42(26)16-8-7-14-41(2)15-9-17-44-19-20-45-18-13-27(43)46-32-28(36)23(34)21-24(35)29(32)37/h5-6,10-11,21H,3-4,7-9,12-20H2,1-2H3,(H2,38,39)
• InChIKey: ZZFZJKGQXNSUPI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate (CID 135137398) is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN(C)CCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate?

The InChIKey is ZZFZJKGQXNSUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F4N5O4/c1-3-4-12-26-40-30-31(22-10-5-6-11-25(22)39-33(30)38)42(26)16-8-7-14-41(2)15-9-17-44-19-20-45-18-13-27(43)46-32-28(36)23(34)21-24(35)29(32)37/h5-6,10-11,21H,3-4,7-9,12-20H2,1-2H3,(H2,38,39).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate has a molecular weight of 647.71 g/mol, XLogP of 6.20, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]propanoate is sourced from PubChem (CID 135137398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).