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

C44H45FN10O5 — CID 146410659

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

2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione (PubChem CID 146410659) has the molecular formula C44H45FN10O5 and a molecular weight of 812.91 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
• PubChem CID: 146410659
• Molecular Formula: C44H45FN10O5
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.36
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C44H45FN10O5/c45-29-9-4-8-28(26-29)33-13-7-21-53(33)38-18-17-36-47-27-35(55(36)50-38)31-11-6-14-37(48-31)51-22-24-52(25-23-51)40(57)15-2-1-3-20-46-32-12-5-10-30-41(32)44(60)54(43(30)59)34-16-19-39(56)49-42(34)58/h4-6,8-12,14,17-18,26-27,33-34,46H,1-3,7,13,15-16,19-25H2,(H,49,56,58)/t33-,34?/m1/s1
• InChIKey: YTPXNCADDOOFPA-BONSOQDYSA-N
• XLogP: 4.99
• TPSA: 165.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	4.99
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-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione (CID 146410659) is 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione.

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

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

The InChIKey is YTPXNCADDOOFPA-BONSOQDYSA-N. The full InChI is InChI=1S/C44H45FN10O5/c45-29-9-4-8-28(26-29)33-13-7-21-53(33)38-18-17-36-47-27-35(55(36)50-38)31-11-6-14-37(48-31)51-22-24-52(25-23-51)40(57)15-2-1-3-20-46-32-12-5-10-30-41(32)44(60)54(43(30)59)34-16-19-39(56)49-42(34)58/h4-6,8-12,14,17-18,26-27,33-34,46H,1-3,7,13,15-16,19-25H2,(H,49,56,58)/t33-,34?/m1/s1.

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

2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione has a molecular weight of 812.91 g/mol, XLogP of 4.99, 12 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-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).