methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate

C26H32N4O7 — CID 174638599

About methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate

methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate (PubChem CID 174638599) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate
• PubChem CID: 174638599
• Molecular Formula: C26H32N4O7
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate
• SMILES: COC(=O)CC(CN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)NC(=O)C(C)N1CCCCC1
• InChI: InChI=1S/C26H32N4O7/c1-16(28-12-6-3-7-13-28)23(33)27-17(14-22(32)37-2)15-29-21(31)11-10-20(26(29)36)30-24(34)18-8-4-5-9-19(18)25(30)35/h4-5,8-9,16-17,20H,3,6-7,10-15H2,1-2H3,(H,27,33)
• InChIKey: YXAOVRFSXGCAAF-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	1
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 methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate?

The IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate (CID 174638599) is methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate.

What is the SMILES notation for methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate?

The canonical SMILES for methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate is COC(=O)CC(CN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)NC(=O)C(C)N1CCCCC1.

What is the InChIKey of methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate?

The InChIKey is YXAOVRFSXGCAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O7/c1-16(28-12-6-3-7-13-28)23(33)27-17(14-22(32)37-2)15-29-21(31)11-10-20(26(29)36)30-24(34)18-8-4-5-9-19(18)25(30)35/h4-5,8-9,16-17,20H,3,6-7,10-15H2,1-2H3,(H,27,33).

What are the key properties of methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate?

methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate has a molecular weight of 512.56 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-(2-piperidin-1-ylpropanoylamino)butanoate is sourced from PubChem (CID 174638599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).