4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C33H34N6O5 — CID 165046565

About 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165046565) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 165046565
• Molecular Formula: C33H34N6O5
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.26
• IUPAC Name: 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)c1ccc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3C)CC2)cn1
• InChI: InChI=1S/C33H34N6O5/c1-20-16-22(6-7-23(20)19-37-12-14-38(15-13-37)24-8-9-26(21(2)40)35-18-24)17-34-27-5-3-4-25-30(27)33(44)39(32(25)43)28-10-11-29(41)36-31(28)42/h3-9,16,18,28,34H,10-15,17,19H2,1-2H3,(H,36,41,42)
• InChIKey: JWRIPZVLKLRQNE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 132.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	2.93
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-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165046565) is 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1ccc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3C)CC2)cn1.

What is the InChIKey of 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is JWRIPZVLKLRQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-20-16-22(6-7-23(20)19-37-12-14-38(15-13-37)24-8-9-26(21(2)40)35-18-24)17-34-27-5-3-4-25-30(27)33(44)39(32(25)43)28-10-11-29(41)36-31(28)42/h3-9,16,18,28,34H,10-15,17,19H2,1-2H3,(H,36,41,42).

What are the key properties of 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 594.67 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165046565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).