4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C32H36N6O4 — CID 155673267

About 4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155673267) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155673267
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: 4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(C#CC6CC6)C6CCC6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C32H36N6O4/c39-28-12-11-27(30(40)35-28)38-31(41)24-5-2-6-25(29(24)32(38)42)33-17-21-18-34-37(19-21)23-13-15-36(16-14-23)26(22-3-1-4-22)10-9-20-7-8-20/h2,5-6,18-20,22-23,26-27,33H,1,3-4,7-8,11-17H2,(H,35,39,40)
• InChIKey: BNXSBVMVHJTCBP-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.12
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-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155673267) is 4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(C#CC6CC6)C6CCC6)CC5)c4)c3C2=O)C(=O)N1.

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

The InChIKey is BNXSBVMVHJTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c39-28-12-11-27(30(40)35-28)38-31(41)24-5-2-6-25(29(24)32(38)42)33-17-21-18-34-37(19-21)23-13-15-36(16-14-23)26(22-3-1-4-22)10-9-20-7-8-20/h2,5-6,18-20,22-23,26-27,33H,1,3-4,7-8,11-17H2,(H,35,39,40).

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

4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 568.68 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-(1-cyclobutyl-3-cyclopropylprop-2-ynyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155673267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).