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

C35H37N7O6 — CID 155469972

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

4-[[1-[1-(1-benzoylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155469972) has the molecular formula C35H37N7O6 and a molecular weight of 651.72 g/mol. Its IUPAC name is 4-[[1-[1-(1-benzoylpiperidine-4-carbonyl)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-benzoylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155469972
• Molecular Formula: C35H37N7O6
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.28
• IUPAC Name: 4-[[1-[1-(1-benzoylpiperidine-4-carbonyl)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(=O)C6CCN(C(=O)c7ccccc7)CC6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C35H37N7O6/c43-29-10-9-28(31(44)38-29)42-34(47)26-7-4-8-27(30(26)35(42)48)36-19-22-20-37-41(21-22)25-13-17-40(18-14-25)33(46)24-11-15-39(16-12-24)32(45)23-5-2-1-3-6-23/h1-8,20-21,24-25,28,36H,9-19H2,(H,38,43,44)
• InChIKey: MNEYNNJSIUNZFZ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 154.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
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 4-[[1-[1-(1-benzoylpiperidine-4-carbonyl)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-benzoylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155469972) is 4-[[1-[1-(1-benzoylpiperidine-4-carbonyl)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-benzoylpiperidine-4-carbonyl)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-benzoylpiperidine-4-carbonyl)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(=O)C6CCN(C(=O)c7ccccc7)CC6)CC5)c4)c3C2=O)C(=O)N1.

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

The InChIKey is MNEYNNJSIUNZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O6/c43-29-10-9-28(31(44)38-29)42-34(47)26-7-4-8-27(30(26)35(42)48)36-19-22-20-37-41(21-22)25-13-17-40(18-14-25)33(46)24-11-15-39(16-12-24)32(45)23-5-2-1-3-6-23/h1-8,20-21,24-25,28,36H,9-19H2,(H,38,43,44).

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

4-[[1-[1-(1-benzoylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 651.72 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-(1-benzoylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155469972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).