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

C45H50FN11O6 — CID 146410657

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

4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146410657) has the molecular formula C45H50FN11O6 and a molecular weight of 859.96 g/mol. Its IUPAC name is 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 146410657
• Molecular Formula: C45H50FN11O6
• Molecular Weight: 859.96 g/mol
• Exact Mass: 859.39
• IUPAC Name: 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C(CNCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1O)C2=O)CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C45H50FN11O6/c46-30-6-1-5-29(25-30)35-10-4-18-55(35)40-14-13-38-49-27-37(57(38)52-40)33-8-3-11-39(50-33)54-21-19-53(20-22-54)28-31(58)26-47-16-23-63-24-17-48-34-9-2-7-32-42(34)45(62)56(44(32)61)36-12-15-41(59)51-43(36)60/h1-3,5-9,11,13-14,25,27,35-36,43,47-48,60H,4,10,12,15-24,26,28H2,(H,51,59)/t35-,36?,43?/m1/s1
• InChIKey: PBUQCGAYXXALDP-JYVBZOBTSA-N
• XLogP: 2.87
• TPSA: 189.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.96
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (CID 146410657) is 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is O=C(CNCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1O)C2=O)CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.

What is the InChIKey of 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PBUQCGAYXXALDP-JYVBZOBTSA-N. The full InChI is InChI=1S/C45H50FN11O6/c46-30-6-1-5-29(25-30)35-10-4-18-55(35)40-14-13-38-49-27-37(57(38)52-40)33-8-3-11-39(50-33)54-21-19-53(20-22-54)28-31(58)26-47-16-23-63-24-17-48-34-9-2-7-32-42(34)45(62)56(44(32)61)36-12-15-41(59)51-43(36)60/h1-3,5-9,11,13-14,25,27,35-36,43,47-48,60H,4,10,12,15-24,26,28H2,(H,51,59)/t35-,36?,43?/m1/s1.

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

4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 859.96 g/mol, XLogP of 2.87, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxopropyl]amino]ethoxy]ethylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146410657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).