benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate

C29H33N5O6 — CID 166545597

About benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate

benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate (PubChem CID 166545597) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate
• PubChem CID: 166545597
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCN4CCN(C(=O)OCc5ccccc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C29H33N5O6/c35-24-12-11-23(26(36)31-24)34-27(37)21-9-6-10-22(25(21)28(34)38)30-13-4-5-14-32-15-17-33(18-16-32)29(39)40-19-20-7-2-1-3-8-20/h1-3,6-10,23,30H,4-5,11-19H2,(H,31,35,36)
• InChIKey: XBSOMJDEVRHMOB-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate (CID 166545597) is benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate is O=C1CCC(N2C(=O)c3cccc(NCCCCN4CCN(C(=O)OCc5ccccc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate?

The InChIKey is XBSOMJDEVRHMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6/c35-24-12-11-23(26(36)31-24)34-27(37)21-9-6-10-22(25(21)28(34)38)30-13-4-5-14-32-15-17-33(18-16-32)29(39)40-19-20-7-2-1-3-8-20/h1-3,6-10,23,30H,4-5,11-19H2,(H,31,35,36).

What are the key properties of benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate?

benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carboxylate is sourced from PubChem (CID 166545597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).