4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C28H34N6O5 — CID 139536249

About 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 139536249) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 139536249
• Molecular Formula: C28H34N6O5
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.26
• IUPAC Name: 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(C)(C)CC(=O)N1CCC(C(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2cn[nH]c2)CC1
• InChI: InChI=1S/C28H34N6O5/c1-28(2,3)13-22(36)33-11-9-16(10-12-33)24(17-14-29-30-15-17)31-19-6-4-5-18-23(19)27(39)34(26(18)38)20-7-8-21(35)32-25(20)37/h4-6,14-16,20,24,31H,7-13H2,1-3H3,(H,29,30)(H,32,35,37)
• InChIKey: DCFQTGUAUQCLDZ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 144.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 139536249) is 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)(C)CC(=O)N1CCC(C(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2cn[nH]c2)CC1.

What is the InChIKey of 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is DCFQTGUAUQCLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-28(2,3)13-22(36)33-11-9-16(10-12-33)24(17-14-29-30-15-17)31-19-6-4-5-18-23(19)27(39)34(26(18)38)20-7-8-21(35)32-25(20)37/h4-6,14-16,20,24,31H,7-13H2,1-3H3,(H,29,30)(H,32,35,37).

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

4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 534.62 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-(1H-pyrazol-4-yl)methyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 139536249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).