2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione

C54H49F3N8O9 — CID 138542925

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=O)N4CCN(c5ccc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10ccncc%10c9)cc8c76)cc5C(F)(F)F)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C54H49F3N8O9/c55-54(56,57)41-30-38(64-48(68)13-7-36-32-60-42-9-6-35(29-40(42)50(36)64)34-5-4-33-14-16-58-31-37(33)28-34)8-10-44(41)62-18-20-63(21-19-62)47(67)15-22-72-24-26-74-27-25-73-23-17-59-43-3-1-2-39-49(43)53(71)65(52(39)70)45-11-12-46(66)61-51(45)69/h1-10,13-14,16,28-32,45,59H,11-12,15,17-27H2,(H,61,66,69)
InChIKeyWRCVQXMNKCXLHI-UHFFFAOYSA-N
MW1011.03 g/mol
LogP6.37
Rot. Bonds17

About 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione (PubChem CID 138542925) has the molecular formula C54H49F3N8O9 and a molecular weight of 1011.03 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
PubChem CID138542925
Molecular FormulaC54H49F3N8O9
Molecular Weight1011.03 g/mol
Exact Mass1010.36
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=O)N4CCN(c5ccc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10ccncc%10c9)cc8c76)cc5C(F)(F)F)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C54H49F3N8O9/c55-54(56,57)41-30-38(64-48(68)13-7-36-32-60-42-9-6-35(29-40(42)50(36)64)34-5-4-33-14-16-58-31-37(33)28-34)8-10-44(41)62-18-20-63(21-19-62)47(67)15-22-72-24-26-74-27-25-73-23-17-59-43-3-1-2-39-49(43)53(71)65(52(39)70)45-11-12-46(66)61-51(45)69/h1-10,13-14,16,28-32,45,59H,11-12,15,17-27H2,(H,61,66,69)
InChIKeyWRCVQXMNKCXLHI-UHFFFAOYSA-N
XLogP6.37
TPSA194.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.03
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[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]ethylamino]isoindole-1,3-dione 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 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione (CID 138542925) is 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=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-[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]ethylamino]isoindole-1,3-dione?
The InChIKey is WRCVQXMNKCXLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49F3N8O9/c55-54(56,57)41-30-38(64-48(68)13-7-36-32-60-42-9-6-35(29-40(42)50(36)64)34-5-4-33-14-16-58-31-37(33)28-34)8-10-44(41)62-18-20-63(21-19-62)47(67)15-22-72-24-26-74-27-25-73-23-17-59-43-3-1-2-39-49(43)53(71)65(52(39)70)45-11-12-46(66)61-51(45)69/h1-10,13-14,16,28-32,45,59H,11-12,15,17-27H2,(H,61,66,69).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione has a molecular weight of 1011.03 g/mol, XLogP of 6.37, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 138542925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).