2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C49H55FN10O9 — CID 146410623

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C49H55FN10O9/c50-34-6-1-5-33(31-34)38-10-4-18-58(38)43-14-13-41-52-32-40(60(41)55-43)36-8-3-11-42(53-36)56-19-21-57(22-20-56)45(62)16-23-66-25-27-68-29-30-69-28-26-67-24-17-51-37-9-2-7-35-46(37)49(65)59(48(35)64)39-12-15-44(61)54-47(39)63/h1-3,5-9,11,13-14,31-32,38-39,51H,4,10,12,15-30H2,(H,54,61,63)/t38-,39?/m1/s1
InChIKeyCXNAYSUWWHDMPE-SWGHGFEUSA-N
MW947.04 g/mol
LogP3.89
Rot. Bonds21

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 146410623) has the molecular formula C49H55FN10O9 and a molecular weight of 947.04 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID146410623
Molecular FormulaC49H55FN10O9
Molecular Weight947.04 g/mol
Exact Mass946.41
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C49H55FN10O9/c50-34-6-1-5-33(31-34)38-10-4-18-58(38)43-14-13-41-52-32-40(60(41)55-43)36-8-3-11-42(53-36)56-19-21-57(22-20-56)45(62)16-23-66-25-27-68-29-30-69-28-26-67-24-17-51-37-9-2-7-35-46(37)49(65)59(48(35)64)39-12-15-44(61)54-47(39)63/h1-3,5-9,11,13-14,31-32,38-39,51H,4,10,12,15-30H2,(H,54,61,63)/t38-,39?/m1/s1
InChIKeyCXNAYSUWWHDMPE-SWGHGFEUSA-N
XLogP3.89
TPSA202.37 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.04
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 146410623) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is CXNAYSUWWHDMPE-SWGHGFEUSA-N. The full InChI is InChI=1S/C49H55FN10O9/c50-34-6-1-5-33(31-34)38-10-4-18-58(38)43-14-13-41-52-32-40(60(41)55-43)36-8-3-11-42(53-36)56-19-21-57(22-20-56)45(62)16-23-66-25-27-68-29-30-69-28-26-67-24-17-51-37-9-2-7-35-46(37)49(65)59(48(35)64)39-12-15-44(61)54-47(39)63/h1-3,5-9,11,13-14,31-32,38-39,51H,4,10,12,15-30H2,(H,54,61,63)/t38-,39?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 947.04 g/mol, XLogP of 3.89, 21 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-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 146410623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).