4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C33H36N6O5 — CID 139535521

About 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 139535521) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 139535521
• Molecular Formula: C33H36N6O5
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.27
• IUPAC Name: 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1(C(=O)N2CCC(n3ncc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3C#CC3CC3)CC2)CCC1
• InChI: InChI=1S/C33H36N6O5/c1-33(14-3-15-33)32(44)37-16-12-22(13-17-37)39-25(9-8-20-6-7-20)21(19-35-39)18-34-24-5-2-4-23-28(24)31(43)38(30(23)42)26-10-11-27(40)36-29(26)41/h2,4-5,19-20,22,26,34H,3,6-7,10-18H2,1H3,(H,36,40,41)
• InChIKey: HRDOFEOUIRMEBQ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 133.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 139535521) is 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C(=O)N2CCC(n3ncc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3C#CC3CC3)CC2)CCC1.

What is the InChIKey of 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HRDOFEOUIRMEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-33(14-3-15-33)32(44)37-16-12-22(13-17-37)39-25(9-8-20-6-7-20)21(19-35-39)18-34-24-5-2-4-23-28(24)31(43)38(30(23)42)26-10-11-27(40)36-29(26)41/h2,4-5,19-20,22,26,34H,3,6-7,10-18H2,1H3,(H,36,40,41).

What are the key properties of 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 596.69 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 139535521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).