2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione

C30H35N5O4 — CID 175660175

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 175660175) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione
• PubChem CID: 175660175
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(-c4ccc(CN5CCC(CN6CCNCC6)CC5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C30H35N5O4/c36-26-9-8-25(28(37)32-26)35-29(38)24-3-1-2-23(27(24)30(35)39)22-6-4-20(5-7-22)18-33-14-10-21(11-15-33)19-34-16-12-31-13-17-34/h1-7,21,25,31H,8-19H2,(H,32,36,37)
• InChIKey: KADZIQNJASKYEX-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	1.87
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 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione (CID 175660175) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(-c4ccc(CN5CCC(CN6CCNCC6)CC5)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The InChIKey is KADZIQNJASKYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c36-26-9-8-25(28(37)32-26)35-29(38)24-3-1-2-23(27(24)30(35)39)22-6-4-20(5-7-22)18-33-14-10-21(11-15-33)19-34-16-12-31-13-17-34/h1-7,21,25,31H,8-19H2,(H,32,36,37).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 529.64 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 175660175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).