4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C33H30N6O4 — CID 175951068

About 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175951068) has the molecular formula C33H30N6O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175951068
• Molecular Formula: C33H30N6O4
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.23
• IUPAC Name: 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(CCC4CC(n5cc(-c6cnc7ccccc7n6)c(C6CC6)n5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C33H30N6O4/c40-28-13-12-27(31(41)36-28)39-32(42)22-5-3-4-19(29(22)33(39)43)9-8-18-14-21(15-18)38-17-23(30(37-38)20-10-11-20)26-16-34-24-6-1-2-7-25(24)35-26/h1-7,16-18,20-21,27H,8-15H2,(H,36,40,41)
• InChIKey: ZTXHPLMDMOLZPW-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175951068) is 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CCC4CC(n5cc(-c6cnc7ccccc7n6)c(C6CC6)n5)C4)c3C2=O)C(=O)N1.

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

The InChIKey is ZTXHPLMDMOLZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O4/c40-28-13-12-27(31(41)36-28)39-32(42)22-5-3-4-19(29(22)33(39)43)9-8-18-14-21(15-18)38-17-23(30(37-38)20-10-11-20)26-16-34-24-6-1-2-7-25(24)35-26/h1-7,16-18,20-21,27H,8-15H2,(H,36,40,41).

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

4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 574.64 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175951068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).