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

C50H41F3N8O7 — CID 138542920

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5ccc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10ccncc%10c9)cc8c76)cc5C(F)(F)F)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C50H41F3N8O7/c51-50(52,53)37-26-34(60-44(64)13-7-32-28-56-38-9-6-31(25-36(38)46(32)60)30-5-4-29-14-16-54-27-33(29)24-30)8-10-40(37)58-18-20-59(21-19-58)43(63)15-22-68-23-17-55-39-3-1-2-35-45(39)49(67)61(48(35)66)41-11-12-42(62)57-47(41)65/h1-10,13-14,16,24-28,41,55H,11-12,15,17-23H2,(H,57,62,65)
InChIKeyWSVMLMVELJPWAQ-UHFFFAOYSA-N
MW922.92 g/mol
LogP6.34
Rot. Bonds11

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione (PubChem CID 138542920) has the molecular formula C50H41F3N8O7 and a molecular weight of 922.92 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
PubChem CID138542920
Molecular FormulaC50H41F3N8O7
Molecular Weight922.92 g/mol
Exact Mass922.31
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5ccc(-n6c(=O)ccc7cnc8ccc(-c9ccc%10ccncc%10c9)cc8c76)cc5C(F)(F)F)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C50H41F3N8O7/c51-50(52,53)37-26-34(60-44(64)13-7-32-28-56-38-9-6-31(25-36(38)46(32)60)30-5-4-29-14-16-54-27-33(29)24-30)8-10-40(37)58-18-20-59(21-19-58)43(63)15-22-68-23-17-55-39-3-1-2-35-45(39)49(67)61(48(35)66)41-11-12-42(62)57-47(41)65/h1-10,13-14,16,24-28,41,55H,11-12,15,17-23H2,(H,57,62,65)
InChIKeyWSVMLMVELJPWAQ-UHFFFAOYSA-N
XLogP6.34
TPSA176.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.92
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione (CID 138542920) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=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-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is WSVMLMVELJPWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F3N8O7/c51-50(52,53)37-26-34(60-44(64)13-7-32-28-56-38-9-6-31(25-36(38)46(32)60)30-5-4-29-14-16-54-27-33(29)24-30)8-10-40(37)58-18-20-59(21-19-58)43(63)15-22-68-23-17-55-39-3-1-2-35-45(39)49(67)61(48(35)66)41-11-12-42(62)57-47(41)65/h1-10,13-14,16,24-28,41,55H,11-12,15,17-23H2,(H,57,62,65).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 922.92 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 138542920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).