4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide

C27H28N8O5 — CID 162767834

About 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide

4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide (PubChem CID 162767834) has the molecular formula C27H28N8O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide
• PubChem CID: 162767834
• Molecular Formula: C27H28N8O5
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.22
• IUPAC Name: 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide
• SMILES: NC(=O)c1ccc(N2CCN(C(=O)C3CN(c4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)C3)CC2)cc1
• InChI: InChI=1S/C27H28N8O5/c28-24(37)16-1-3-18(4-2-16)32-9-11-33(12-10-32)26(39)17-14-34(15-17)19-5-6-21-20(13-19)27(40)35(31-30-21)22-7-8-23(36)29-25(22)38/h1-6,13,17,22H,7-12,14-15H2,(H2,28,37)(H,29,36,38)
• InChIKey: VEYSHPVAQDVJKO-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 163.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide?

The IUPAC name of 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide (CID 162767834) is 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide.

What is the SMILES notation for 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide?

The canonical SMILES for 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(C(=O)C3CN(c4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)C3)CC2)cc1.

What is the InChIKey of 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide?

The InChIKey is VEYSHPVAQDVJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O5/c28-24(37)16-1-3-18(4-2-16)32-9-11-33(12-10-32)26(39)17-14-34(15-17)19-5-6-21-20(13-19)27(40)35(31-30-21)22-7-8-23(36)29-25(22)38/h1-6,13,17,22H,7-12,14-15H2,(H2,28,37)(H,29,36,38).

What are the key properties of 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide?

4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 544.57 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162767834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).