3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C28H40N6O3 — CID 167729264

About 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167729264) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167729264
• Molecular Formula: C28H40N6O3
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.32
• IUPAC Name: 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cccc(CN4CCN(C5CCN(C6CCNCC6)CC5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C28H40N6O3/c35-25-5-4-24(27(36)30-25)34-19-21-3-1-2-20(26(21)28(34)37)18-31-14-16-33(17-15-31)23-8-12-32(13-9-23)22-6-10-29-11-7-22/h1-3,22-24,29H,4-19H2,(H,30,35,36)
• InChIKey: SNDHXQJXAWNFSX-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	0.78
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 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167729264) is 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCN(C5CCN(C6CCNCC6)CC5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SNDHXQJXAWNFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c35-25-5-4-24(27(36)30-25)34-19-21-3-1-2-20(26(21)28(34)37)18-31-14-16-33(17-15-31)23-8-12-32(13-9-23)22-6-10-29-11-7-22/h1-3,22-24,29H,4-19H2,(H,30,35,36).

What are the key properties of 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 508.67 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167729264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).