1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide

C30H33N3O6 — CID 19233452

About 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide (PubChem CID 19233452) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide
• PubChem CID: 19233452
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccncc1
• InChI: InChI=1S/C30H33N3O6/c1-4-38-23-12-8-6-10-20(23)32-28(35)26-22(34)18-30(3,37)27(25(26)19-14-16-31-17-15-19)29(36)33-21-11-7-9-13-24(21)39-5-2/h6-17,25-27,37H,4-5,18H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: UXTRUNIIVFBMEB-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide (CID 19233452) is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide is CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccncc1.

What is the InChIKey of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide?

The InChIKey is UXTRUNIIVFBMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-4-38-23-12-8-6-10-20(23)32-28(35)26-22(34)18-30(3,37)27(25(26)19-14-16-31-17-15-19)29(36)33-21-11-7-9-13-24(21)39-5-2/h6-17,25-27,37H,4-5,18H2,1-3H3,(H,32,35)(H,33,36).

What are the key properties of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide has a molecular weight of 531.61 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).