(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C37H46F5N5O9 — CID 129218619

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H46F5N5O9/c1-4-46(21-25-45-33-34(47(25)22-37(2,3)50)23-7-5-6-8-24(23)44-36(33)43)26(48)9-11-51-13-15-53-17-19-55-20-18-54-16-14-52-12-10-27(49)56-35-31(41)29(39)28(38)30(40)32(35)42/h5-8,50H,4,9-22H2,1-3H3,(H2,43,44)
InChIKeyCJQAHULXPXUHJM-UHFFFAOYSA-N
MW799.79 g/mol
LogP4.45
Rot. Bonds24

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 129218619) has the molecular formula C37H46F5N5O9 and a molecular weight of 799.79 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID129218619
Molecular FormulaC37H46F5N5O9
Molecular Weight799.79 g/mol
Exact Mass799.32
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H46F5N5O9/c1-4-46(21-25-45-33-34(47(25)22-37(2,3)50)23-7-5-6-8-24(23)44-36(33)43)26(48)9-11-51-13-15-53-17-19-55-20-18-54-16-14-52-12-10-27(49)56-35-31(41)29(39)28(38)30(40)32(35)42/h5-8,50H,4,9-22H2,1-3H3,(H2,43,44)
InChIKeyCJQAHULXPXUHJM-UHFFFAOYSA-N
XLogP4.45
TPSA169.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.79
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 129218619) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is CJQAHULXPXUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F5N5O9/c1-4-46(21-25-45-33-34(47(25)22-37(2,3)50)23-7-5-6-8-24(23)44-36(33)43)26(48)9-11-51-13-15-53-17-19-55-20-18-54-16-14-52-12-10-27(49)56-35-31(41)29(39)28(38)30(40)32(35)42/h5-8,50H,4,9-22H2,1-3H3,(H2,43,44).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 799.79 g/mol, XLogP of 4.45, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[3-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 129218619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).