2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C50H56FN9O9 — CID 169020737

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 169020737) has the molecular formula C50H56FN9O9 and a molecular weight of 946.05 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 169020737
• Molecular Formula: C50H56FN9O9
• Molecular Weight: 946.05 g/mol
• Exact Mass: 945.42
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCC(=O)N4CCN(c5cccc(C6=CN=C7C=CC(N8CCC[C@@H]8c8cccc(F)c8)=NC67)n5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C50H56FN9O9/c51-34-5-1-4-33(30-34)41-7-3-17-59(41)44-13-11-40-47(55-44)38(32-53-40)39-6-2-8-43(54-39)57-18-20-58(21-19-57)46(62)15-22-66-24-26-68-28-29-69-27-25-67-23-16-52-35-9-10-36-37(31-35)50(65)60(49(36)64)42-12-14-45(61)56-48(42)63/h1-2,4-6,8-11,13,30-32,41-42,47,52H,3,7,12,14-29H2,(H,56,61,63)/t41-,42?,47?/m1/s1
• InChIKey: AGCUSWGWYGNBOL-UTECFCFHSA-N
• XLogP: 3.81
• TPSA: 196.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.05
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
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 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 169020737) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCC(=O)N4CCN(c5cccc(C6=CN=C7C=CC(N8CCC[C@@H]8c8cccc(F)c8)=NC67)n5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is AGCUSWGWYGNBOL-UTECFCFHSA-N. The full InChI is InChI=1S/C50H56FN9O9/c51-34-5-1-4-33(30-34)41-7-3-17-59(41)44-13-11-40-47(55-44)38(32-53-40)39-6-2-8-43(54-39)57-18-20-58(21-19-57)46(62)15-22-66-24-26-68-28-29-69-27-25-67-23-16-52-35-9-10-36-37(31-35)50(65)60(49(36)64)42-12-14-45(61)56-48(42)63/h1-2,4-6,8-11,13,30-32,41-42,47,52H,3,7,12,14-29H2,(H,56,61,63)/t41-,42?,47?/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 946.05 g/mol, XLogP of 3.81, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[4-[6-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3aH-pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 169020737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).