2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione

C46H49FN10O5 — CID 146411007

About 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione (PubChem CID 146411007) has the molecular formula C46H49FN10O5 and a molecular weight of 840.96 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione
• PubChem CID: 146411007
• Molecular Formula: C46H49FN10O5
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.39
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C46H49FN10O5/c47-31-11-6-10-30(28-31)35-15-9-23-55(35)40-20-19-38-49-29-37(57(38)52-40)33-13-8-16-39(50-33)53-24-26-54(27-25-53)42(59)17-4-2-1-3-5-22-48-34-14-7-12-32-43(34)46(62)56(45(32)61)36-18-21-41(58)51-44(36)60/h6-8,10-14,16,19-20,28-29,35-36,48H,1-5,9,15,17-18,21-27H2,(H,51,58,60)/t35-,36?/m1/s1
• InChIKey: UUXJQTJKYDQCKR-RERZGLEZSA-N
• XLogP: 5.77
• TPSA: 165.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione (CID 146411007) is 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCCCCC(=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-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione?

The InChIKey is UUXJQTJKYDQCKR-RERZGLEZSA-N. The full InChI is InChI=1S/C46H49FN10O5/c47-31-11-6-10-30(28-31)35-15-9-23-55(35)40-20-19-38-49-29-37(57(38)52-40)33-13-8-16-39(50-33)53-24-26-54(27-25-53)42(59)17-4-2-1-3-5-22-48-34-14-7-12-32-43(34)46(62)56(45(32)61)36-18-21-41(58)51-44(36)60/h6-8,10-14,16,19-20,28-29,35-36,48H,1-5,9,15,17-18,21-27H2,(H,51,58,60)/t35-,36?/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione has a molecular weight of 840.96 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-8-oxooctyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146411007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).