(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate

C35H41F4N5O5 — CID 142457250

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3c(C4CC4)cccc3c2n1CCCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C35H41F4N5O5/c1-2-3-9-26-42-32-33(23-8-6-7-22(21-10-11-21)31(23)43-35(32)40)44(26)15-5-4-14-41-27(45)12-16-47-18-19-48-17-13-28(46)49-34-29(38)24(36)20-25(37)30(34)39/h6-8,20-21H,2-5,9-19H2,1H3,(H2,40,43)(H,41,45)
InChIKeyGNTFHSXCRKFXJB-UHFFFAOYSA-N
MW687.74 g/mol
LogP6.26
Rot. Bonds19

About (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 142457250) has the molecular formula C35H41F4N5O5 and a molecular weight of 687.74 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
PubChem CID142457250
Molecular FormulaC35H41F4N5O5
Molecular Weight687.74 g/mol
Exact Mass687.30
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3c(C4CC4)cccc3c2n1CCCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C35H41F4N5O5/c1-2-3-9-26-42-32-33(23-8-6-7-22(21-10-11-21)31(23)43-35(32)40)44(26)15-5-4-14-41-27(45)12-16-47-18-19-48-17-13-28(46)49-34-29(38)24(36)20-25(37)30(34)39/h6-8,20-21H,2-5,9-19H2,1H3,(H2,40,43)(H,41,45)
InChIKeyGNTFHSXCRKFXJB-UHFFFAOYSA-N
XLogP6.26
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.74
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate (CID 142457250) is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate is CCCCc1nc2c(N)nc3c(C4CC4)cccc3c2n1CCCCNC(=O)CCOCCOCCC(=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-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The InChIKey is GNTFHSXCRKFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F4N5O5/c1-2-3-9-26-42-32-33(23-8-6-7-22(21-10-11-21)31(23)43-35(32)40)44(26)15-5-4-14-41-27(45)12-16-47-18-19-48-17-13-28(46)49-34-29(38)24(36)20-25(37)30(34)39/h6-8,20-21H,2-5,9-19H2,1H3,(H2,40,43)(H,41,45).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 687.74 g/mol, XLogP of 6.26, 19 rotatable bonds, 2 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-butyl-6-cyclopropylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 142457250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).