tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate

C39H42N8O6 — CID 169092401

About tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate (PubChem CID 169092401) has the molecular formula C39H42N8O6 and a molecular weight of 718.82 g/mol. Its IUPAC name is tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
• PubChem CID: 169092401
• Molecular Formula: C39H42N8O6
• Molecular Weight: 718.82 g/mol
• Exact Mass: 718.32
• IUPAC Name: tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(c2ccc3ncc(-c4cnn(C5CC(CCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)c4)nc3c2)C1
• InChI: InChI=1S/C39H42N8O6/c1-39(2,3)53-38(52)45-19-25(20-45)23-6-9-30-31(15-23)43-32(18-41-30)24-17-42-46(21-24)27-13-22(14-27)5-4-12-40-26-7-8-28-29(16-26)37(51)47(36(28)50)33-10-11-34(48)44-35(33)49/h6-9,15-18,21-22,25,27,33,40H,4-5,10-14,19-20H2,1-3H3,(H,44,48,49)
• InChIKey: JGEDQYYCVGGWLK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 168.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.82
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate (CID 169092401) is tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc3ncc(-c4cnn(C5CC(CCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)c4)nc3c2)C1.

What is the InChIKey of tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?

The InChIKey is JGEDQYYCVGGWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N8O6/c1-39(2,3)53-38(52)45-19-25(20-45)23-6-9-30-31(15-23)43-32(18-41-30)24-17-42-46(21-24)27-13-22(14-27)5-4-12-40-26-7-8-28-29(16-26)37(51)47(36(28)50)33-10-11-34(48)44-35(33)49/h6-9,15-18,21-22,25,27,33,40H,4-5,10-14,19-20H2,1-3H3,(H,44,48,49).

What are the key properties of tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate?

tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate has a molecular weight of 718.82 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxalin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 169092401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).