2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione

C31H30FN5O5 — CID 146195632

About 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione (PubChem CID 146195632) has the molecular formula C31H30FN5O5 and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
• PubChem CID: 146195632
• Molecular Formula: C31H30FN5O5
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCC(O)(c6ccccn6)CC5)cc4F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C31H30FN5O5/c32-22-16-19(18-36-14-11-31(42,12-15-36)25-6-1-2-13-33-25)7-8-20(22)17-34-23-5-3-4-21-27(23)30(41)37(29(21)40)24-9-10-26(38)35-28(24)39/h1-8,13,16,24,34,42H,9-12,14-15,17-18H2,(H,35,38,39)
• InChIKey: CUMDQNLMKCTUDK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione (CID 146195632) is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCC(O)(c6ccccn6)CC5)cc4F)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione?

The InChIKey is CUMDQNLMKCTUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O5/c32-22-16-19(18-36-14-11-31(42,12-15-36)25-6-1-2-13-33-25)7-8-20(22)17-34-23-5-3-4-21-27(23)30(41)37(29(21)40)24-9-10-26(38)35-28(24)39/h1-8,13,16,24,34,42H,9-12,14-15,17-18H2,(H,35,38,39).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 571.61 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 146195632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).