4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide

C31H33N7O6 — CID 142752770

About 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide

4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide (PubChem CID 142752770) has the molecular formula C31H33N7O6 and a molecular weight of 599.65 g/mol. Its IUPAC name is 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide
• PubChem CID: 142752770
• Molecular Formula: C31H33N7O6
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.25
• IUPAC Name: 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide
• SMILES: NC(=O)c1ccc(N2CC3CN(C(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3C2)cc1
• InChI: InChI=1S/C31H33N7O6/c32-27(40)18-1-3-21(4-2-18)36-14-19-16-37(17-20(19)15-36)31(44)35-11-9-34(10-12-35)22-5-6-23-24(13-22)30(43)38(29(23)42)25-7-8-26(39)33-28(25)41/h1-6,13,19-20,25H,7-12,14-17H2,(H2,32,40)(H,33,39,41)
• InChIKey: OVDUJACIDQRHDZ-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 156.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	0.50
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 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide?

The IUPAC name of 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide (CID 142752770) is 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide.

What is the SMILES notation for 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide?

The canonical SMILES for 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide is NC(=O)c1ccc(N2CC3CN(C(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3C2)cc1.

What is the InChIKey of 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide?

The InChIKey is OVDUJACIDQRHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O6/c32-27(40)18-1-3-21(4-2-18)36-14-19-16-37(17-20(19)15-36)31(44)35-11-9-34(10-12-35)22-5-6-23-24(13-22)30(43)38(29(23)42)25-7-8-26(39)33-28(25)41/h1-6,13,19-20,25H,7-12,14-17H2,(H2,32,40)(H,33,39,41).

What are the key properties of 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide?

4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide has a molecular weight of 599.65 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzamide is sourced from PubChem (CID 142752770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).