2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione

C33H33N7O4 — CID 170548218

About 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione

2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione (PubChem CID 170548218) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione
• PubChem CID: 170548218
• Molecular Formula: C33H33N7O4
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.26
• IUPAC Name: 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione
• SMILES: Cc1nn(C2CC(CCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)C2)cc1-c1cnc2ccccc2n1
• InChI: InChI=1S/C33H33N7O4/c1-19-25(28-17-35-26-7-3-4-8-27(26)36-28)18-39(37-19)22-14-20(15-22)6-5-13-34-21-9-10-23-24(16-21)32(43)40(31(23)42)29-11-12-30(41)38(2)33(29)44/h3-4,7-10,16-18,20,22,29,34H,5-6,11-15H2,1-2H3
• InChIKey: DCMIQUKESOHDFK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 130.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione (CID 170548218) is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione is Cc1nn(C2CC(CCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)C2)cc1-c1cnc2ccccc2n1.

What is the InChIKey of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione?

The InChIKey is DCMIQUKESOHDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-19-25(28-17-35-26-7-3-4-8-27(26)36-28)18-39(37-19)22-14-20(15-22)6-5-13-34-21-9-10-23-24(16-21)32(43)40(31(23)42)29-11-12-30(41)38(2)33(29)44/h3-4,7-10,16-18,20,22,29,34H,5-6,11-15H2,1-2H3.

What are the key properties of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione?

2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione has a molecular weight of 591.67 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 170548218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).