3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide

C28H32N4O6 — CID 143022604

About 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide

3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide (PubChem CID 143022604) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide
• PubChem CID: 143022604
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide
• SMILES: COCCN(C)C(=O)c1cccc2oc(C(=O)Nc3ccc(C)cn3)c(NC(=O)C3CCC(C=O)CC3)c12
• InChI: InChI=1S/C28H32N4O6/c1-17-7-12-22(29-15-17)30-27(35)25-24(31-26(34)19-10-8-18(16-33)9-11-19)23-20(5-4-6-21(23)38-25)28(36)32(2)13-14-37-3/h4-7,12,15-16,18-19H,8-11,13-14H2,1-3H3,(H,31,34)(H,29,30,35)
• InChIKey: XDSCOWMXCSHLHK-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide?

The IUPAC name of 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide (CID 143022604) is 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide.

What is the SMILES notation for 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide?

The canonical SMILES for 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide is COCCN(C)C(=O)c1cccc2oc(C(=O)Nc3ccc(C)cn3)c(NC(=O)C3CCC(C=O)CC3)c12.

What is the InChIKey of 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide?

The InChIKey is XDSCOWMXCSHLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-17-7-12-22(29-15-17)30-27(35)25-24(31-26(34)19-10-8-18(16-33)9-11-19)23-20(5-4-6-21(23)38-25)28(36)32(2)13-14-37-3/h4-7,12,15-16,18-19H,8-11,13-14H2,1-3H3,(H,31,34)(H,29,30,35).

What are the key properties of 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide?

3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide has a molecular weight of 520.59 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-formylcyclohexanecarbonyl)amino]-4-N-(2-methoxyethyl)-4-N-methyl-2-N-(5-methyl-2-pyridinyl)-1-benzofuran-2,4-dicarboxamide is sourced from PubChem (CID 143022604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).