tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

C29H39N5O6 — CID 154670046

About tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 154670046) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 154670046
• Molecular Formula: C29H39N5O6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.29
• IUPAC Name: tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C29H39N5O6/c1-29(2,3)40-28(39)33-12-9-19(10-13-33)8-11-31-14-16-32(17-15-31)20-4-5-21-22(18-20)27(38)34(26(21)37)23-6-7-24(35)30-25(23)36/h4-5,18-19,23H,6-17H2,1-3H3,(H,30,35,36)
• InChIKey: AUTCYJADNRVLDM-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.25
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 tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 154670046) is tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is AUTCYJADNRVLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-29(2,3)40-28(39)33-12-9-19(10-13-33)8-11-31-14-16-32(17-15-31)20-4-5-21-22(18-20)27(38)34(26(21)37)23-6-7-24(35)30-25(23)36/h4-5,18-19,23H,6-17H2,1-3H3,(H,30,35,36).

What are the key properties of tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 154670046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).