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

C34H48N6O6 — CID 165137216

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

tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 165137216) has the molecular formula C34H48N6O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 165137216
• Molecular Formula: C34H48N6O6
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.36
• IUPAC Name: tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1
• InChI: InChI=1S/C34H48N6O6/c1-34(2,3)46-33(45)39-14-10-24(11-15-39)21-36-12-8-23(9-13-36)22-37-16-18-38(19-17-37)25-4-5-26-27(20-25)32(44)40(31(26)43)28-6-7-29(41)35-30(28)42/h4-5,20,23-24,28H,6-19,21-22H2,1-3H3,(H,35,41,42)
• InChIKey: ZWGIVYMZPRWAPJ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 122.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	2.57
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 tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 165137216) is tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1.

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

The InChIKey is ZWGIVYMZPRWAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O6/c1-34(2,3)46-33(45)39-14-10-24(11-15-39)21-36-12-8-23(9-13-36)22-37-16-18-38(19-17-37)25-4-5-26-27(20-25)32(44)40(31(26)43)28-6-7-29(41)35-30(28)42/h4-5,20,23-24,28H,6-19,21-22H2,1-3H3,(H,35,41,42).

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

tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 636.79 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 165137216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).