5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C33H36N8O4 — CID 170548275

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

5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170548275) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is 5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170548275
• Molecular Formula: C33H36N8O4
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.29
• IUPAC Name: 5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCC4CC(n5cc(-c6ccc(N7CCNCC7)cn6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H36N8O4/c42-29-8-7-28(31(43)37-29)41-32(44)24-5-3-21(15-25(24)33(41)45)35-16-19-13-23(14-19)40-18-26(30(38-40)20-1-2-20)27-6-4-22(17-36-27)39-11-9-34-10-12-39/h3-6,15,17-20,23,28,34-35H,1-2,7-14,16H2,(H,37,42,43)
• InChIKey: ABNRZHQTMQNHQL-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 141.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170548275) is 5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-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-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCC4CC(n5cc(-c6ccc(N7CCNCC7)cn6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1.

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

The InChIKey is ABNRZHQTMQNHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O4/c42-29-8-7-28(31(43)37-29)41-32(44)24-5-3-21(15-25(24)33(41)45)35-16-19-13-23(14-19)40-18-26(30(38-40)20-1-2-20)27-6-4-22(17-36-27)39-11-9-34-10-12-39/h3-6,15,17-20,23,28,34-35H,1-2,7-14,16H2,(H,37,42,43).

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

5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 608.70 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-cyclopropyl-4-(5-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170548275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).