4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione

C30H31FN6O4 — CID 170010057

About 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170010057) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170010057
• Molecular Formula: C30H31FN6O4
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.24
• IUPAC Name: 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1NC(O)CCC1N1C(=O)c2cccc(NCc3ccc(CN4CCN(c5ccc(F)cn5)CC4)cc3)c2C1=O
• InChI: InChI=1S/C30H31FN6O4/c31-21-8-10-25(33-17-21)36-14-12-35(13-15-36)18-20-6-4-19(5-7-20)16-32-23-3-1-2-22-27(23)30(41)37(29(22)40)24-9-11-26(38)34-28(24)39/h1-8,10,17,24,26,32,38H,9,11-16,18H2,(H,34,39)
• InChIKey: TYERMSHPFZQZHF-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	2.35
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 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 170010057) is 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione is O=C1NC(O)CCC1N1C(=O)c2cccc(NCc3ccc(CN4CCN(c5ccc(F)cn5)CC4)cc3)c2C1=O.

What is the InChIKey of 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is TYERMSHPFZQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c31-21-8-10-25(33-17-21)36-14-12-35(13-15-36)18-20-6-4-19(5-7-20)16-32-23-3-1-2-22-27(23)30(41)37(29(22)40)24-9-11-26(38)34-28(24)39/h1-8,10,17,24,26,32,38H,9,11-16,18H2,(H,34,39).

What are the key properties of 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 558.61 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170010057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).