[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate

C31H31N3O6 — CID 172555134

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate (PubChem CID 172555134) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate
• PubChem CID: 172555134
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate
• SMILES: COc1ccc(C(C)(C)c2ccc(N(C)C(=O)Oc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cc2)cc1
• InChI: InChI=1S/C31H31N3O6/c1-31(2,21-8-13-23(39-4)14-9-21)20-6-10-22(11-7-20)33(3)30(38)40-24-12-5-19-18-34(29(37)25(19)17-24)26-15-16-27(35)32-28(26)36/h5-14,17,26H,15-16,18H2,1-4H3,(H,32,35,36)
• InChIKey: WHVCTLRQCHITGP-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate?

The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate (CID 172555134) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate.

What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate?

The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate is COc1ccc(C(C)(C)c2ccc(N(C)C(=O)Oc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cc2)cc1.

What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate?

The InChIKey is WHVCTLRQCHITGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-31(2,21-8-13-23(39-4)14-9-21)20-6-10-22(11-7-20)33(3)30(38)40-24-12-5-19-18-34(29(37)25(19)17-24)26-15-16-27(35)32-28(26)36/h5-14,17,26H,15-16,18H2,1-4H3,(H,32,35,36).

What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate?

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate has a molecular weight of 541.60 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 172555134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).