[5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

C25H18N4O10 — CID 169211202

About [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

[5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 169211202) has the molecular formula C25H18N4O10 and a molecular weight of 534.44 g/mol. Its IUPAC name is [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 169211202
• Molecular Formula: C25H18N4O10
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.10
• IUPAC Name: [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
• SMILES: CN1C(=O)c2ccc(C(=O)OCC3NC(=O)C(COC(=O)c4ccc5c(c4)C(=O)NC5=O)NC3=O)cc2C1=O
• InChI: InChI=1S/C25H18N4O10/c1-29-22(34)13-5-3-11(7-15(13)23(29)35)25(37)39-9-17-21(33)26-16(20(32)27-17)8-38-24(36)10-2-4-12-14(6-10)19(31)28-18(12)30/h2-7,16-17H,8-9H2,1H3,(H,26,33)(H,27,32)(H,28,30,31)
• InChIKey: YPHQXGBMWUAKIR-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 194.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 169211202) is [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is CN1C(=O)c2ccc(C(=O)OCC3NC(=O)C(COC(=O)c4ccc5c(c4)C(=O)NC5=O)NC3=O)cc2C1=O.

What is the InChIKey of [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is YPHQXGBMWUAKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O10/c1-29-22(34)13-5-3-11(7-15(13)23(29)35)25(37)39-9-17-21(33)26-16(20(32)27-17)8-38-24(36)10-2-4-12-14(6-10)19(31)28-18(12)30/h2-7,16-17H,8-9H2,1H3,(H,26,33)(H,27,32)(H,28,30,31).

What are the key properties of [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?

[5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 534.44 g/mol, XLogP of -1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 169211202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).