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

C47H51FN10O8 — CID 146410658

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C47H51FN10O8/c48-32-6-1-5-31(29-32)36-10-4-18-56(36)41-14-13-39-50-30-38(58(39)53-41)34-8-3-11-40(51-34)54-19-21-55(22-20-54)43(60)16-23-64-25-27-66-28-26-65-24-17-49-35-9-2-7-33-44(35)47(63)57(46(33)62)37-12-15-42(59)52-45(37)61/h1-3,5-9,11,13-14,29-30,36-37,49H,4,10,12,15-28H2,(H,52,59,61)/t36-,37?/m1/s1
InChIKeyLYOSHDFVUGOVCI-RKROREJRSA-N
MW902.98 g/mol
LogP3.87
Rot. Bonds18

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

2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione (PubChem CID 146410658) has the molecular formula C47H51FN10O8 and a molecular weight of 902.98 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
PubChem CID146410658
Molecular FormulaC47H51FN10O8
Molecular Weight902.98 g/mol
Exact Mass902.39
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C47H51FN10O8/c48-32-6-1-5-31(29-32)36-10-4-18-56(36)41-14-13-39-50-30-38(58(39)53-41)34-8-3-11-40(51-34)54-19-21-55(22-20-54)43(60)16-23-64-25-27-66-28-26-65-24-17-49-35-9-2-7-33-44(35)47(63)57(46(33)62)37-12-15-42(59)52-45(37)61/h1-3,5-9,11,13-14,29-30,36-37,49H,4,10,12,15-28H2,(H,52,59,61)/t36-,37?/m1/s1
InChIKeyLYOSHDFVUGOVCI-RKROREJRSA-N
XLogP3.87
TPSA193.14 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.98
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-[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]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-[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]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione (CID 146410658) is 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=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-[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]ethylamino]isoindole-1,3-dione?
The InChIKey is LYOSHDFVUGOVCI-RKROREJRSA-N. The full InChI is InChI=1S/C47H51FN10O8/c48-32-6-1-5-31(29-32)36-10-4-18-56(36)41-14-13-39-50-30-38(58(39)53-41)34-8-3-11-40(51-34)54-19-21-55(22-20-54)43(60)16-23-64-25-27-66-28-26-65-24-17-49-35-9-2-7-33-44(35)47(63)57(46(33)62)37-12-15-42(59)52-45(37)61/h1-3,5-9,11,13-14,29-30,36-37,49H,4,10,12,15-28H2,(H,52,59,61)/t36-,37?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione has a molecular weight of 902.98 g/mol, XLogP of 3.87, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 146410658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).