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

C45H47FN10O7 — CID 146410720

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H47FN10O7/c46-30-6-1-5-29(27-30)34-10-4-18-54(34)39-14-13-37-48-28-36(56(37)51-39)32-8-3-11-38(49-32)52-19-21-53(22-20-52)41(58)16-23-62-25-26-63-24-17-47-33-9-2-7-31-42(33)45(61)55(44(31)60)35-12-15-40(57)50-43(35)59/h1-3,5-9,11,13-14,27-28,34-35,47H,4,10,12,15-26H2,(H,50,57,59)/t34-,35?/m1/s1
InChIKeyIQQDXLBSPZWBKO-IFDNYZKCSA-N
MW858.93 g/mol
LogP3.86
Rot. Bonds15

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

2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione (PubChem CID 146410720) has the molecular formula C45H47FN10O7 and a molecular weight of 858.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
PubChem CID146410720
Molecular FormulaC45H47FN10O7
Molecular Weight858.93 g/mol
Exact Mass858.36
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H47FN10O7/c46-30-6-1-5-29(27-30)34-10-4-18-54(34)39-14-13-37-48-28-36(56(37)51-39)32-8-3-11-38(49-32)52-19-21-53(22-20-52)41(58)16-23-62-25-26-63-24-17-47-33-9-2-7-31-42(33)45(61)55(44(31)60)35-12-15-40(57)50-43(35)59/h1-3,5-9,11,13-14,27-28,34-35,47H,4,10,12,15-26H2,(H,50,57,59)/t34-,35?/m1/s1
InChIKeyIQQDXLBSPZWBKO-IFDNYZKCSA-N
XLogP3.86
TPSA183.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.93
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[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]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-[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]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione (CID 146410720) is 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=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-[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]ethylamino]isoindole-1,3-dione?
The InChIKey is IQQDXLBSPZWBKO-IFDNYZKCSA-N. The full InChI is InChI=1S/C45H47FN10O7/c46-30-6-1-5-29(27-30)34-10-4-18-54(34)39-14-13-37-48-28-36(56(37)51-39)32-8-3-11-38(49-32)52-19-21-53(22-20-52)41(58)16-23-62-25-26-63-24-17-47-33-9-2-7-31-42(33)45(61)55(44(31)60)35-12-15-40(57)50-43(35)59/h1-3,5-9,11,13-14,27-28,34-35,47H,4,10,12,15-26H2,(H,50,57,59)/t34-,35?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[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]ethylamino]isoindole-1,3-dione has a molecular weight of 858.93 g/mol, XLogP of 3.86, 15 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-[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]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 146410720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).