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

C32H29N7O4 — CID 169092383

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

4-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169092383) has the molecular formula C32H29N7O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 4-[[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: 4-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169092383
• Molecular Formula: C32H29N7O4
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.23
• IUPAC Name: 4-[[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)c3cccc(NCC4CC(n5cc(-c6cnc7ccccc7n6)c(C6CC6)n5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C32H29N7O4/c40-27-11-10-26(30(41)36-27)39-31(42)20-4-3-7-24(28(20)32(39)43)33-14-17-12-19(13-17)38-16-21(29(37-38)18-8-9-18)25-15-34-22-5-1-2-6-23(22)35-25/h1-7,15-19,26,33H,8-14H2,(H,36,40,41)
• InChIKey: KSXPGZNKCVSDMC-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 4-[[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 4-[[3-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169092383) is 4-[[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 4-[[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 4-[[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)c3cccc(NCC4CC(n5cc(-c6cnc7ccccc7n6)c(C6CC6)n5)C4)c3C2=O)C(=O)N1.

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

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

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

4-[[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 4-[[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 169092383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).