4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H37FN6O5 — CID 167462668

About 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167462668) has the molecular formula C31H37FN6O5 and a molecular weight of 592.67 g/mol. Its IUPAC name is 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167462668
• Molecular Formula: C31H37FN6O5
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.28
• IUPAC Name: 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(CCN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(F)cc1N
• InChI: InChI=1S/C31H37FN6O5/c1-43-26-18-25(21(32)17-22(26)33)36-11-8-19(9-12-36)7-10-35-13-15-37(16-14-35)23-4-2-3-20-28(23)31(42)38(30(20)41)24-5-6-27(39)34-29(24)40/h2-4,17-19,24H,5-16,33H2,1H3,(H,34,39,40)
• InChIKey: KGTCAHSPYCGFKP-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 128.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167462668) is 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(CCN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(F)cc1N.

What is the InChIKey of 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KGTCAHSPYCGFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O5/c1-43-26-18-25(21(32)17-22(26)33)36-11-8-19(9-12-36)7-10-35-13-15-37(16-14-35)23-4-2-3-20-28(23)31(42)38(30(20)41)24-5-6-27(39)34-29(24)40/h2-4,17-19,24H,5-16,33H2,1H3,(H,34,39,40).

What are the key properties of 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 592.67 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167462668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).