2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C58H57F3N8O11 — CID 138553584

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(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)45-34-42(68-52(72)13-7-40-36-64-46-9-6-39(33-44(46)54(40)68)38-5-4-37-14-16-62-35-41(37)32-38)8-10-48(45)66-18-20-67(21-19-66)51(71)15-22-76-24-26-78-28-30-80-31-29-79-27-25-77-23-17-63-47-3-1-2-43-53(47)57(75)69(56(43)74)49-11-12-50(70)65-55(49)73/h1-10,13-14,16,32-36,49,63H,11-12,15,17-31H2,(H,65,70,73)
InChIKeyVDPUSOZCSHYHSM-UHFFFAOYSA-N
MW1099.13 g/mol
LogP6.41
Rot. Bonds23

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 138553584) has the molecular formula C58H57F3N8O11 and a molecular weight of 1099.13 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID138553584
Molecular FormulaC58H57F3N8O11
Molecular Weight1099.13 g/mol
Exact Mass1098.41
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(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)45-34-42(68-52(72)13-7-40-36-64-46-9-6-39(33-44(46)54(40)68)38-5-4-37-14-16-62-35-41(37)32-38)8-10-48(45)66-18-20-67(21-19-66)51(71)15-22-76-24-26-78-28-30-80-31-29-79-27-25-77-23-17-63-47-3-1-2-43-53(47)57(75)69(56(43)74)49-11-12-50(70)65-55(49)73/h1-10,13-14,16,32-36,49,63H,11-12,15,17-31H2,(H,65,70,73)
InChIKeyVDPUSOZCSHYHSM-UHFFFAOYSA-N
XLogP6.41
TPSA213.06 Ų
H-Bond Donors2
H-Bond Acceptors16
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 ≤ 1016

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-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 138553584) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(c5ccc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10ccncc%10c9)cc8c76)cc5C(F)(F)F)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is VDPUSOZCSHYHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57F3N8O11/c59-58(60,61)45-34-42(68-52(72)13-7-40-36-64-46-9-6-39(33-44(46)54(40)68)38-5-4-37-14-16-62-35-41(37)32-38)8-10-48(45)66-18-20-67(21-19-66)51(71)15-22-76-24-26-78-28-30-80-31-29-79-27-25-77-23-17-63-47-3-1-2-43-53(47)57(75)69(56(43)74)49-11-12-50(70)65-55(49)73/h1-10,13-14,16,32-36,49,63H,11-12,15,17-31H2,(H,65,70,73).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 1099.13 g/mol, XLogP of 6.41, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 138553584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).