4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide

C29H33N7O5 — CID 20691230

About 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide

4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide (PubChem CID 20691230) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide
• PubChem CID: 20691230
• Molecular Formula: C29H33N7O5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.25
• IUPAC Name: 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccnc(C(N)=O)c3)ccc2o1
• InChI: InChI=1S/C29H33N7O5/c1-18-14-20-15-21(7-8-24(20)41-18)32-29(34-27(39)19-9-10-31-23(16-19)26(30)38)33-22-6-2-3-13-36(28(22)40)17-25(37)35-11-4-5-12-35/h7-10,14-16,22H,2-6,11-13,17H2,1H3,(H2,30,38)(H2,32,33,34,39)
• InChIKey: GLDDIKDBSYKKFB-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 163.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide?

The IUPAC name of 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide (CID 20691230) is 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide.

What is the SMILES notation for 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide?

The canonical SMILES for 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccnc(C(N)=O)c3)ccc2o1.

What is the InChIKey of 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide?

The InChIKey is GLDDIKDBSYKKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-18-14-20-15-21(7-8-24(20)41-18)32-29(34-27(39)19-9-10-31-23(16-19)26(30)38)33-22-6-2-3-13-36(28(22)40)17-25(37)35-11-4-5-12-35/h7-10,14-16,22H,2-6,11-13,17H2,1H3,(H2,30,38)(H2,32,33,34,39).

What are the key properties of 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide?

4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide has a molecular weight of 559.63 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 20691230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).