5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C30H21N3O4 — CID 25360467

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 25360467) has the molecular formula C30H21N3O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
• PubChem CID: 25360467
• Molecular Formula: C30H21N3O4
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.15
• IUPAC Name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
• SMILES: COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(C#Cc2ccccn2)c1
• InChI: InChI=1S/C30H21N3O4/c1-37-27-15-13-21(19-33-29(35)24-10-2-3-11-25(24)30(33)36)18-26(27)28(34)32-23-9-6-7-20(17-23)12-14-22-8-4-5-16-31-22/h2-11,13,15-18H,19H2,1H3,(H,32,34)
• InChIKey: YRHVBVUUWSBXGB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?

The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 25360467) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?

The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(C#Cc2ccccn2)c1.

What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?

The InChIKey is YRHVBVUUWSBXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4/c1-37-27-15-13-21(19-33-29(35)24-10-2-3-11-25(24)30(33)36)18-26(27)28(34)32-23-9-6-7-20(17-23)12-14-22-8-4-5-16-31-22/h2-11,13,15-18H,19H2,1H3,(H,32,34).

What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 487.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 25360467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).