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

C43H45FN10O5 — CID 156767415

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCOCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H45FN10O5/c44-29-6-1-5-28(25-29)34-8-3-17-52(34)39-14-13-37-46-27-36(54(37)49-39)33-7-2-9-38(47-33)51-20-18-50(19-21-51)22-24-59-23-4-16-45-30-10-11-31-32(26-30)43(58)53(42(31)57)35-12-15-40(55)48-41(35)56/h1-2,5-7,9-11,13-14,25-27,34-35,45H,3-4,8,12,15-24H2,(H,48,55,56)/t34-,35?/m1/s1
InChIKeyKPXGPVBPZCOKMB-IFDNYZKCSA-N
MW800.90 g/mol
LogP4.31
Rot. Bonds13

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione (PubChem CID 156767415) has the molecular formula C43H45FN10O5 and a molecular weight of 800.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione
PubChem CID156767415
Molecular FormulaC43H45FN10O5
Molecular Weight800.90 g/mol
Exact Mass800.36
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCOCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H45FN10O5/c44-29-6-1-5-28(25-29)34-8-3-17-52(34)39-14-13-37-46-27-36(54(37)49-39)33-7-2-9-38(47-33)51-20-18-50(19-21-51)22-24-59-23-4-16-45-30-10-11-31-32(26-30)43(58)53(42(31)57)35-12-15-40(55)48-41(35)56/h1-2,5-7,9-11,13-14,25-27,34-35,45H,3-4,8,12,15-24H2,(H,48,55,56)/t34-,35?/m1/s1
InChIKeyKPXGPVBPZCOKMB-IFDNYZKCSA-N
XLogP4.31
TPSA157.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.90
LogP ≤ 54.31
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-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]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-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione (CID 156767415) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCOCCN4CCN(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-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione?
The InChIKey is KPXGPVBPZCOKMB-IFDNYZKCSA-N. The full InChI is InChI=1S/C43H45FN10O5/c44-29-6-1-5-28(25-29)34-8-3-17-52(34)39-14-13-37-46-27-36(54(37)49-39)33-7-2-9-38(47-33)51-20-18-50(19-21-51)22-24-59-23-4-16-45-30-10-11-31-32(26-30)43(58)53(42(31)57)35-12-15-40(55)48-41(35)56/h1-2,5-7,9-11,13-14,25-27,34-35,45H,3-4,8,12,15-24H2,(H,48,55,56)/t34-,35?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione has a molecular weight of 800.90 g/mol, XLogP of 4.31, 13 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-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 156767415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).