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

C28H32N6O4 — CID 159358810

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

4-[[1-[1-[(2R)-2-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159358810) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[[1-[1-[(2R)-2-methylcyclopropanecarbonyl]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-[(2R)-2-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 159358810
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-[[1-[1-[(2R)-2-methylcyclopropanecarbonyl]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)C6C[C@H]6C)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C28H32N6O4/c1-16-12-21(16)26(36)32-10-8-19(9-11-32)33-15-18(14-30-33)13-29-22-5-3-4-20-24(22)28(38)34(27(20)37)23-7-6-17(2)31-25(23)35/h3-5,14-16,19,21,23,29H,2,6-13H2,1H3,(H,31,35)/t16-,21?,23?/m1/s1
• InChIKey: LWYDLYCEJMDCNJ-SGZOKEPCSA-N
• XLogP: 2.70
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.70
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-[(2R)-2-methylcyclopropanecarbonyl]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-[(2R)-2-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 159358810) is 4-[[1-[1-[(2R)-2-methylcyclopropanecarbonyl]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-[(2R)-2-methylcyclopropanecarbonyl]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-[(2R)-2-methylcyclopropanecarbonyl]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)C6C[C@H]6C)CC5)c4)c3C2=O)C(=O)N1.

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

The InChIKey is LWYDLYCEJMDCNJ-SGZOKEPCSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-16-12-21(16)26(36)32-10-8-19(9-11-32)33-15-18(14-30-33)13-29-22-5-3-4-20-24(22)28(38)34(27(20)37)23-7-6-17(2)31-25(23)35/h3-5,14-16,19,21,23,29H,2,6-13H2,1H3,(H,31,35)/t16-,21?,23?/m1/s1.

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

4-[[1-[1-[(2R)-2-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 516.60 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-[(2R)-2-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159358810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).