2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione

C42H43FN10O5 — CID 156767379

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCOCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H43FN10O5/c43-28-5-1-4-27(24-28)33-7-3-16-51(33)38-13-12-36-45-26-35(53(36)48-38)32-6-2-8-37(46-32)50-19-17-49(18-20-50)21-23-58-22-15-44-29-9-10-30-31(25-29)42(57)52(41(30)56)34-11-14-39(54)47-40(34)55/h1-2,4-6,8-10,12-13,24-26,33-34,44H,3,7,11,14-23H2,(H,47,54,55)/t33-,34?/m1/s1
InChIKeyDMGCZLKNQNUWCC-BONSOQDYSA-N
MW786.87 g/mol
LogP3.92
Rot. Bonds12

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 156767379) has the molecular formula C42H43FN10O5 and a molecular weight of 786.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID156767379
Molecular FormulaC42H43FN10O5
Molecular Weight786.87 g/mol
Exact Mass786.34
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCOCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H43FN10O5/c43-28-5-1-4-27(24-28)33-7-3-16-51(33)38-13-12-36-45-26-35(53(36)48-38)32-6-2-8-37(46-32)50-19-17-49(18-20-50)21-23-58-22-15-44-29-9-10-30-31(25-29)42(57)52(41(30)56)34-11-14-39(54)47-40(34)55/h1-2,4-6,8-10,12-13,24-26,33-34,44H,3,7,11,14-23H2,(H,47,54,55)/t33-,34?/m1/s1
InChIKeyDMGCZLKNQNUWCC-BONSOQDYSA-N
XLogP3.92
TPSA157.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.87
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]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)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione (CID 156767379) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCOCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is DMGCZLKNQNUWCC-BONSOQDYSA-N. The full InChI is InChI=1S/C42H43FN10O5/c43-28-5-1-4-27(24-28)33-7-3-16-51(33)38-13-12-36-45-26-35(53(36)48-38)32-6-2-8-37(46-32)50-19-17-49(18-20-50)21-23-58-22-15-44-29-9-10-30-31(25-29)42(57)52(41(30)56)34-11-14-39(54)47-40(34)55/h1-2,4-6,8-10,12-13,24-26,33-34,44H,3,7,11,14-23H2,(H,47,54,55)/t33-,34?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 786.87 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 156767379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).