tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate

C32H43N5O6 — CID 170771086

About tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 170771086) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 170771086
• Molecular Formula: C32H43N5O6
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.32
• IUPAC Name: tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)N2CC(N3CCC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)C2)CC1
• InChI: InChI=1S/C32H43N5O6/c1-32(2,3)43-31(42)35-14-10-21(11-15-35)29(40)36-18-24(19-36)34-12-8-20(9-13-34)22-4-5-23-17-37(30(41)25(23)16-22)26-6-7-27(38)33-28(26)39/h4-5,16,20-21,24,26H,6-15,17-19H2,1-3H3,(H,33,38,39)
• InChIKey: WUKBGQOUNMIXBT-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate (CID 170771086) is tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CC(N3CCC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)C2)CC1.

What is the InChIKey of tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is WUKBGQOUNMIXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-32(2,3)43-31(42)35-14-10-21(11-15-35)29(40)36-18-24(19-36)34-12-8-20(9-13-34)22-4-5-23-17-37(30(41)25(23)16-22)26-6-7-27(38)33-28(26)39/h4-5,16,20-21,24,26H,6-15,17-19H2,1-3H3,(H,33,38,39).

What are the key properties of tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 170771086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).