4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C29H34FN5O4 — CID 170011512

About 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170011512) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170011512
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCCCN1CCN(Cc2ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(F)c2)CC1
• InChI: InChI=1S/C29H34FN5O4/c1-2-3-11-33-12-14-34(15-13-33)18-19-7-8-20(22(30)16-19)17-31-23-6-4-5-21-26(23)29(39)35(28(21)38)24-9-10-25(36)32-27(24)37/h4-8,16,24,31H,2-3,9-15,17-18H2,1H3,(H,32,36,37)
• InChIKey: RFVJPTSTUPAXSU-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170011512) is 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCCCN1CCN(Cc2ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(F)c2)CC1.

What is the InChIKey of 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is RFVJPTSTUPAXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-2-3-11-33-12-14-34(15-13-33)18-19-7-8-20(22(30)16-19)17-31-23-6-4-5-21-26(23)29(39)35(28(21)38)24-9-10-25(36)32-27(24)37/h4-8,16,24,31H,2-3,9-15,17-18H2,1H3,(H,32,36,37).

What are the key properties of 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 535.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170011512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).