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

C32H29N7O4 — CID 170548317

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

5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170548317) has the molecular formula C32H29N7O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170548317
• Molecular Formula: C32H29N7O4
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.23
• IUPAC Name: 5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCC4CC(n5cc(-c6cnc7ccccc7n6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H29N7O4/c40-28-10-9-27(30(41)36-28)39-31(42)21-8-7-19(13-22(21)32(39)43)33-14-17-11-20(12-17)38-16-23(29(37-38)18-5-6-18)26-15-34-24-3-1-2-4-25(24)35-26/h1-4,7-8,13,15-18,20,27,33H,5-6,9-12,14H2,(H,36,40,41)
• InChIKey: IAEBVQNYKZSSCI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170548317) is 5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCC4CC(n5cc(-c6cnc7ccccc7n6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1.

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

The InChIKey is IAEBVQNYKZSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O4/c40-28-10-9-27(30(41)36-28)39-31(42)21-8-7-19(13-22(21)32(39)43)33-14-17-11-20(12-17)38-16-23(29(37-38)18-5-6-18)26-15-34-24-3-1-2-4-25(24)35-26/h1-4,7-8,13,15-18,20,27,33H,5-6,9-12,14H2,(H,36,40,41).

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

5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 575.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170548317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).