2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide

C30H35N7O4 — CID 171724562

About 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide

2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 171724562) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 171724562
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
• SMILES: NC(=O)c1ccccc1N1CCC(CN2CCN(c3ccc4c(=O)n(C5CCC(=O)NC5=O)ncc4c3)CC2)CC1
• InChI: InChI=1S/C30H35N7O4/c31-28(39)24-3-1-2-4-25(24)36-11-9-20(10-12-36)19-34-13-15-35(16-14-34)22-5-6-23-21(17-22)18-32-37(30(23)41)26-7-8-27(38)33-29(26)40/h1-6,17-18,20,26H,7-16,19H2,(H2,31,39)(H,33,38,40)
• InChIKey: HPJDOSYHOAJAJF-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	1.51
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 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide (CID 171724562) is 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide is NC(=O)c1ccccc1N1CCC(CN2CCN(c3ccc4c(=O)n(C5CCC(=O)NC5=O)ncc4c3)CC2)CC1.

What is the InChIKey of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is HPJDOSYHOAJAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c31-28(39)24-3-1-2-4-25(24)36-11-9-20(10-12-36)19-34-13-15-35(16-14-34)22-5-6-23-21(17-22)18-32-37(30(23)41)26-7-8-27(38)33-29(26)40/h1-6,17-18,20,26H,7-16,19H2,(H2,31,39)(H,33,38,40).

What are the key properties of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide?

2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 557.66 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 171724562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).