4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C28H34N6O4 — CID 158352844

About 4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 158352844) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 158352844
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: 4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C(C)CC)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C28H34N6O4/c1-4-17(2)26(36)32-12-10-20(11-13-32)33-16-19(15-30-33)14-29-22-7-5-6-21-24(22)28(38)34(27(21)37)23-9-8-18(3)31-25(23)35/h5-7,15-17,20,23,29H,3-4,8-14H2,1-2H3,(H,31,35)
• InChIKey: IXYHMTHXYFPYOA-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 158352844) is 4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

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

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

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

The InChIKey is IXYHMTHXYFPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-4-17(2)26(36)32-12-10-20(11-13-32)33-16-19(15-30-33)14-29-22-7-5-6-21-24(22)28(38)34(27(21)37)23-9-8-18(3)31-25(23)35/h5-7,15-17,20,23,29H,3-4,8-14H2,1-2H3,(H,31,35).

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

4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 518.62 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-(2-methylbutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 158352844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).