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

C31H31N7O5 — CID 162767712

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

4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide (PubChem CID 162767712) has the molecular formula C31H31N7O5 and a molecular weight of 581.63 g/mol. Its IUPAC name is 4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide
• PubChem CID: 162767712
• Molecular Formula: C31H31N7O5
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.24
• IUPAC Name: 4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide
• SMILES: NC(=O)c1ccc(C#CCC2CCN(C(=O)C3CN(c4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)C3)CC2)cc1
• InChI: InChI=1S/C31H31N7O5/c32-28(40)21-6-4-19(5-7-21)2-1-3-20-12-14-36(15-13-20)30(42)22-17-37(18-22)23-8-9-25-24(16-23)31(43)38(35-34-25)26-10-11-27(39)33-29(26)41/h4-9,16,20,22,26H,3,10-15,17-18H2,(H2,32,40)(H,33,39,41)
• InChIKey: XALCIACDOGTZAL-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 160.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide (CID 162767712) is 4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide.

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

The canonical SMILES for 4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCC2CCN(C(=O)C3CN(c4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)C3)CC2)cc1.

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

The InChIKey is XALCIACDOGTZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O5/c32-28(40)21-6-4-19(5-7-21)2-1-3-20-12-14-36(15-13-20)30(42)22-17-37(18-22)23-8-9-25-24(16-23)31(43)38(35-34-25)26-10-11-27(39)33-29(26)41/h4-9,16,20,22,26H,3,10-15,17-18H2,(H2,32,40)(H,33,39,41).

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

4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide has a molecular weight of 581.63 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]prop-1-ynyl]benzamide is sourced from PubChem (CID 162767712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).