1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide

C34H40N2O7 — CID 19233992

About 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide (PubChem CID 19233992) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide
• PubChem CID: 19233992
• Molecular Formula: C34H40N2O7
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.28
• IUPAC Name: 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)cc(OC)c1OC
• InChI: InChI=1S/C34H40N2O7/c1-18-11-9-13-23(20(18)3)35-32(38)29-25(37)17-34(5,40)30(33(39)36-24-14-10-12-19(2)21(24)4)28(29)22-15-26(41-6)31(43-8)27(16-22)42-7/h9-16,28-30,40H,17H2,1-8H3,(H,35,38)(H,36,39)
• InChIKey: UUZHETZMATUESC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.26
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(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide (CID 19233992) is 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide is COc1cc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)cc(OC)c1OC.

What is the InChIKey of 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide?

The InChIKey is UUZHETZMATUESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-18-11-9-13-23(20(18)3)35-32(38)29-25(37)17-34(5,40)30(33(39)36-24-14-10-12-19(2)21(24)4)28(29)22-15-26(41-6)31(43-8)27(16-22)42-7/h9-16,28-30,40H,17H2,1-8H3,(H,35,38)(H,36,39).

What are the key properties of 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide has a molecular weight of 588.70 g/mol, XLogP of 5.26, 8 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(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).