3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate

C59H70F8N12O7 — CID 164997416

IUPAC3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate
SMILESC.CCCCc1nc2c([nH]1)c(N)nc1cc(N3CCN(CCOCCC(=O)O)CC3)ccc12.CCCCc1nc2c([nH]1)c(N)nc1cc(N3CCN(CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)ccc12.Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H32F4N6O3.C23H32N6O3.C6H2F4O.CH4/c1-2-3-4-22-36-26-18-6-5-17(15-21(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;1-2-3-4-19-26-21-17-6-5-16(15-18(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;1H4
InChIKeyHTCWSFMMXFNZDH-UHFFFAOYSA-N
MW1211.27 g/mol
LogP9.96
Rot. Bonds21

About 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate

3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate (PubChem CID 164997416) has the molecular formula C59H70F8N12O7 and a molecular weight of 1211.27 g/mol. Its IUPAC name is 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate.

Molecular Properties

Compound Name3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate
PubChem CID164997416
Molecular FormulaC59H70F8N12O7
Molecular Weight1211.27 g/mol
Exact Mass1210.54
IUPAC Name3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate
SMILESC.CCCCc1nc2c([nH]1)c(N)nc1cc(N3CCN(CCOCCC(=O)O)CC3)ccc12.CCCCc1nc2c([nH]1)c(N)nc1cc(N3CCN(CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)ccc12.Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H32F4N6O3.C23H32N6O3.C6H2F4O.CH4/c1-2-3-4-22-36-26-18-6-5-17(15-21(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;1-2-3-4-19-26-21-17-6-5-16(15-18(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;1H4
InChIKeyHTCWSFMMXFNZDH-UHFFFAOYSA-N
XLogP9.96
TPSA250.43 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001211.27
LogP ≤ 59.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}

Analyze 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate?
The IUPAC name of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate (CID 164997416) is 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-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-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate?
The canonical SMILES for 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate is C.CCCCc1nc2c([nH]1)c(N)nc1cc(N3CCN(CCOCCC(=O)O)CC3)ccc12.CCCCc1nc2c([nH]1)c(N)nc1cc(N3CCN(CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)ccc12.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-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate?
The InChIKey is HTCWSFMMXFNZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O3.C23H32N6O3.C6H2F4O.CH4/c1-2-3-4-22-36-26-18-6-5-17(15-21(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;1-2-3-4-19-26-21-17-6-5-16(15-18(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;1H4.
What are the key properties of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate?
3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate has a molecular weight of 1211.27 g/mol, XLogP of 9.96, 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-7-yl)piperazin-1-yl]ethoxy]propanoic acid;methane;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)piperazin-1-yl]ethoxy]propanoate is sourced from PubChem (CID 164997416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).