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

C31H31N7O4 — CID 166994430

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

2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione (PubChem CID 166994430) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione
• PubChem CID: 166994430
• Molecular Formula: C31H31N7O4
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCC4CC(N5CC(c6cnc7ccccc7n6)C=N5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C31H31N7O4/c39-27-11-10-26(29(40)36-27)38-30(41)21-6-3-9-24(28(21)31(38)42)32-12-4-5-18-13-20(14-18)37-17-19(15-34-37)25-16-33-22-7-1-2-8-23(22)35-25/h1-3,6-9,15-16,18-20,26,32H,4-5,10-14,17H2,(H,36,39,40)
• InChIKey: MVBMWYWZPSYLHN-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 136.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione (CID 166994430) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCC4CC(N5CC(c6cnc7ccccc7n6)C=N5)C4)c3C2=O)C(=O)N1.

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

The InChIKey is MVBMWYWZPSYLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4/c39-27-11-10-26(29(40)36-27)38-30(41)21-6-3-9-24(28(21)31(38)42)32-12-4-5-18-13-20(14-18)37-17-19(15-34-37)25-16-33-22-7-1-2-8-23(22)35-25/h1-3,6-9,15-16,18-20,26,32H,4-5,10-14,17H2,(H,36,39,40).

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

2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione has a molecular weight of 565.63 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 166994430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).