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

C27H30N6O6 — CID 155469813

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

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469813) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• PubChem CID: 155469813
• Molecular Formula: C27H30N6O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(O)CCC6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H30N6O6/c34-21-6-5-20(23(35)30-21)33-24(36)18-3-1-4-19(22(18)25(33)37)28-13-16-14-29-32(15-16)17-7-11-31(12-8-17)26(38)27(39)9-2-10-27/h1,3-4,14-15,17,20,28,39H,2,5-13H2,(H,30,34,35)
• InChIKey: COHUNXVARLVNBO-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 153.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
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 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469813) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(O)CCC6)CC5)c4)c3C2=O)C(=O)N1.

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

The InChIKey is COHUNXVARLVNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6/c34-21-6-5-20(23(35)30-21)33-24(36)18-3-1-4-19(22(18)25(33)37)28-13-16-14-29-32(15-16)17-7-11-31(12-8-17)26(38)27(39)9-2-10-27/h1,3-4,14-15,17,20,28,39H,2,5-13H2,(H,30,34,35).

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

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 534.57 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).