1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C39H47N3O9 — CID 19233612

About 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233612) has the molecular formula C39H47N3O9 and a molecular weight of 701.82 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233612
• Molecular Formula: C39H47N3O9
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.33
• IUPAC Name: 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1
• InChI: InChI=1S/C39H47N3O9/c1-5-49-29-16-10-8-14-26(29)40-37(45)35-28(43)23-39(3,47)36(38(46)41-27-15-9-11-17-30(27)50-6-2)34(35)25-18-19-31(32(22-25)48-4)51-24-33(44)42-20-12-7-13-21-42/h8-11,14-19,22,34-36,47H,5-7,12-13,20-21,23-24H2,1-4H3,(H,40,45)(H,41,46)
• InChIKey: HWRSWLWCFHUGOD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 152.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233612) is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1.

What is the InChIKey of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is HWRSWLWCFHUGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O9/c1-5-49-29-16-10-8-14-26(29)40-37(45)35-28(43)23-39(3,47)36(38(46)41-27-15-9-11-17-30(27)50-6-2)34(35)25-18-19-31(32(22-25)48-4)51-24-33(44)42-20-12-7-13-21-42/h8-11,14-19,22,34-36,47H,5-7,12-13,20-21,23-24H2,1-4H3,(H,40,45)(H,41,46).

What are the key properties of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 701.82 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).