6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one

C44H51FN10O6 — CID 166786810

About 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one

6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 166786810) has the molecular formula C44H51FN10O6 and a molecular weight of 834.95 g/mol. Its IUPAC name is 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 166786810
• Molecular Formula: C44H51FN10O6
• Molecular Weight: 834.95 g/mol
• Exact Mass: 834.40
• IUPAC Name: 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: O=C1CCC(N2C(=O)c3cc(NCCOCCOCCN4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)ccc3C2O)C(O)N1
• InChI: InChI=1S/C44H51FN10O6/c45-30-5-1-4-29(26-30)35-7-3-16-53(35)40-13-12-38-47-28-37(55(38)50-40)34-6-2-8-39(48-34)52-19-17-51(18-20-52)21-23-61-25-24-60-22-15-46-31-9-10-32-33(27-31)44(59)54(43(32)58)36-11-14-41(56)49-42(36)57/h1-2,4-6,8-10,12-13,26-28,35-36,42-43,46,57-58H,3,7,11,14-25H2,(H,49,56)
• InChIKey: NWHLVKVUKBTROL-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 173.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 166786810) is 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one is O=C1CCC(N2C(=O)c3cc(NCCOCCOCCN4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)ccc3C2O)C(O)N1.

What is the InChIKey of 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is NWHLVKVUKBTROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN10O6/c45-30-5-1-4-29(26-30)35-7-3-16-53(35)40-13-12-38-47-28-37(55(38)50-40)34-6-2-8-39(48-34)52-19-17-51(18-20-52)21-23-61-25-24-60-22-15-46-31-9-10-32-33(27-31)44(59)54(43(32)58)36-11-14-41(56)49-42(36)57/h1-2,4-6,8-10,12-13,26-28,35-36,42-43,46,57-58H,3,7,11,14-25H2,(H,49,56).

What are the key properties of 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?

6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 834.95 g/mol, XLogP of 3.58, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-3-hydroxy-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 166786810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).