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

C28H34N6O6 — CID 139535718

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

tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 139535718) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 139535718
• Molecular Formula: C28H34N6O6
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.25
• IUPAC Name: tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C28H34N6O6/c1-16(17-14-29-33(15-17)18-10-12-32(13-11-18)27(39)40-28(2,3)4)30-20-7-5-6-19-23(20)26(38)34(25(19)37)21-8-9-22(35)31-24(21)36/h5-7,14-16,18,21,30H,8-13H2,1-4H3,(H,31,35,36)
• InChIKey: QRTOCBGFAXAICQ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 139535718) is tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.

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

The InChIKey is QRTOCBGFAXAICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-16(17-14-29-33(15-17)18-10-12-32(13-11-18)27(39)40-28(2,3)4)30-20-7-5-6-19-23(20)26(38)34(25(19)37)21-8-9-22(35)31-24(21)36/h5-7,14-16,18,21,30H,8-13H2,1-4H3,(H,31,35,36).

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

tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139535718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).