3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile

C32H28N8O4 — CID 166994151

About 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile

3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile (PubChem CID 166994151) has the molecular formula C32H28N8O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile
• PubChem CID: 166994151
• Molecular Formula: C32H28N8O4
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.22
• IUPAC Name: 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile
• SMILES: N#Cc1ccc2ncc(-c3cnn(C4CC(CCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)nc2c1
• InChI: InChI=1S/C32H28N8O4/c33-14-19-3-6-25-26(12-19)37-27(16-35-25)20-15-36-39(17-20)22-10-18(11-22)2-1-9-34-21-4-5-23-24(13-21)32(44)40(31(23)43)28-7-8-29(41)38-30(28)42/h3-6,12-13,15-18,22,28,34H,1-2,7-11H2,(H,38,41,42)
• InChIKey: IDZXGFNXFBWXJY-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 162.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile?

The IUPAC name of 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile (CID 166994151) is 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile.

What is the SMILES notation for 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile?

The canonical SMILES for 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile is N#Cc1ccc2ncc(-c3cnn(C4CC(CCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)nc2c1.

What is the InChIKey of 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile?

The InChIKey is IDZXGFNXFBWXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O4/c33-14-19-3-6-25-26(12-19)37-27(16-35-25)20-15-36-39(17-20)22-10-18(11-22)2-1-9-34-21-4-5-23-24(13-21)32(44)40(31(23)43)28-7-8-29(41)38-30(28)42/h3-6,12-13,15-18,22,28,34H,1-2,7-11H2,(H,38,41,42).

What are the key properties of 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile?

3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile has a molecular weight of 588.63 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]cyclobutyl]pyrazol-4-yl]quinoxaline-6-carbonitrile is sourced from PubChem (CID 166994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).