benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate

C37H44N6O7 — CID 165137175

About benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate

benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 165137175) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 165137175
• Molecular Formula: C37H44N6O7
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.33
• IUPAC Name: benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(C(=O)N6CCN(C(=O)OCc7ccccc7)CC6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C37H44N6O7/c44-32-9-8-31(33(45)38-32)43-35(47)29-7-6-28(22-30(29)36(43)48)40-16-10-25(11-17-40)23-39-14-12-27(13-15-39)34(46)41-18-20-42(21-19-41)37(49)50-24-26-4-2-1-3-5-26/h1-7,22,25,27,31H,8-21,23-24H2,(H,38,44,45)
• InChIKey: MGJGXCYNTMWTNV-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 139.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 165137175) is benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate is O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(C(=O)N6CCN(C(=O)OCc7ccccc7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is MGJGXCYNTMWTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O7/c44-32-9-8-31(33(45)38-32)43-35(47)29-7-6-28(22-30(29)36(43)48)40-16-10-25(11-17-40)23-39-14-12-27(13-15-39)34(46)41-18-20-42(21-19-41)37(49)50-24-26-4-2-1-3-5-26/h1-7,22,25,27,31H,8-21,23-24H2,(H,38,44,45).

What are the key properties of benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?

benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 684.79 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 165137175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).