benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate

C32H36FN5O7 — CID 171530175

About benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate

benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate (PubChem CID 171530175) has the molecular formula C32H36FN5O7 and a molecular weight of 621.67 g/mol. Its IUPAC name is benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 171530175
• Molecular Formula: C32H36FN5O7
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.26
• IUPAC Name: benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate
• SMILES: O=C1CCC(N2Cc3c(ccc(N4CCC(O)(CC(=O)N5CCN(C(=O)OCc6ccccc6)CC5)CC4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C32H36FN5O7/c33-28-23-19-38(25-8-9-26(39)34-29(25)41)30(42)22(23)6-7-24(28)35-12-10-32(44,11-13-35)18-27(40)36-14-16-37(17-15-36)31(43)45-20-21-4-2-1-3-5-21/h1-7,25,44H,8-20H2,(H,34,39,41)
• InChIKey: MPEMTYPJTFXVRW-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 139.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
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 benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate (CID 171530175) is benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate is O=C1CCC(N2Cc3c(ccc(N4CCC(O)(CC(=O)N5CCN(C(=O)OCc6ccccc6)CC5)CC4)c3F)C2=O)C(=O)N1.

What is the InChIKey of benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is MPEMTYPJTFXVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O7/c33-28-23-19-38(25-8-9-26(39)34-29(25)41)30(42)22(23)6-7-24(28)35-12-10-32(44,11-13-35)18-27(40)36-14-16-37(17-15-36)31(43)45-20-21-4-2-1-3-5-21/h1-7,25,44H,8-20H2,(H,34,39,41).

What are the key properties of benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate?

benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 621.67 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 171530175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).