2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate

C58H57F3N8O11 — CID 138542915

IUPAC2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCC(=O)OCCOCCOCCCN4CCN(c5ccc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10ccncc%10c9)cc8c76)cc5C(F)(F)F)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C58H57F3N8O11/c59-58(60,61)45-33-42(68-51(71)14-8-40-35-64-46-10-7-39(32-44(46)54(40)68)38-6-5-37-15-16-62-34-41(37)31-38)9-11-48(45)67-21-19-66(20-22-67)18-2-23-76-25-26-78-29-30-80-52(72)36-79-28-27-77-24-17-63-47-4-1-3-43-53(47)57(75)69(56(43)74)49-12-13-50(70)65-55(49)73/h1,3-11,14-16,31-35,49,63H,2,12-13,17-30,36H2,(H,65,70,73)
InChIKeyOERIAMNNWDOESI-UHFFFAOYSA-N
MW1099.13 g/mol
LogP6.41
Rot. Bonds23

About 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate

2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate (PubChem CID 138542915) has the molecular formula C58H57F3N8O11 and a molecular weight of 1099.13 g/mol. Its IUPAC name is 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate
PubChem CID138542915
Molecular FormulaC58H57F3N8O11
Molecular Weight1099.13 g/mol
Exact Mass1098.41
IUPAC Name2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCC(=O)OCCOCCOCCCN4CCN(c5ccc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10ccncc%10c9)cc8c76)cc5C(F)(F)F)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C58H57F3N8O11/c59-58(60,61)45-33-42(68-51(71)14-8-40-35-64-46-10-7-39(32-44(46)54(40)68)38-6-5-37-15-16-62-34-41(37)31-38)9-11-48(45)67-21-19-66(20-22-67)18-2-23-76-25-26-78-29-30-80-52(72)36-79-28-27-77-24-17-63-47-4-1-3-43-53(47)57(75)69(56(43)74)49-12-13-50(70)65-55(49)73/h1,3-11,14-16,31-35,49,63H,2,12-13,17-30,36H2,(H,65,70,73)
InChIKeyOERIAMNNWDOESI-UHFFFAOYSA-N
XLogP6.41
TPSA213.06 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.13
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate?
The IUPAC name of 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate (CID 138542915) is 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate.
What is the SMILES notation for 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate?
The canonical SMILES for 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCC(=O)OCCOCCOCCCN4CCN(c5ccc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10ccncc%10c9)cc8c76)cc5C(F)(F)F)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate?
The InChIKey is OERIAMNNWDOESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57F3N8O11/c59-58(60,61)45-33-42(68-51(71)14-8-40-35-64-46-10-7-39(32-44(46)54(40)68)38-6-5-37-15-16-62-34-41(37)31-38)9-11-48(45)67-21-19-66(20-22-67)18-2-23-76-25-26-78-29-30-80-52(72)36-79-28-27-77-24-17-63-47-4-1-3-43-53(47)57(75)69(56(43)74)49-12-13-50(70)65-55(49)73/h1,3-11,14-16,31-35,49,63H,2,12-13,17-30,36H2,(H,65,70,73).
What are the key properties of 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate?
2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate has a molecular weight of 1099.13 g/mol, XLogP of 6.41, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate is sourced from PubChem (CID 138542915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).