4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C26H27N5O3 — CID 33130406

About 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 33130406) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
• PubChem CID: 33130406
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
• SMILES: Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
• InChI: InChI=1S/C26H27N5O3/c1-17-6-9-20(25-29-28-22-5-3-2-4-14-30(22)25)15-21(17)27-26(34)19-10-7-18(8-11-19)16-31-23(32)12-13-24(31)33/h6-11,15H,2-5,12-14,16H2,1H3,(H,27,34)
• InChIKey: DNKXBZYSOXQFNZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 33130406) is 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

What is the SMILES notation for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The canonical SMILES for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1.

What is the InChIKey of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The InChIKey is DNKXBZYSOXQFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-6-9-20(25-29-28-22-5-3-2-4-14-30(22)25)15-21(17)27-26(34)19-10-7-18(8-11-19)16-31-23(32)12-13-24(31)33/h6-11,15H,2-5,12-14,16H2,1H3,(H,27,34).

What are the key properties of 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 33130406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).