(1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C28H32N4O6 — CID 100810849

About (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

(1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 100810849) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 100810849
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2OC)[C@@H]1c1cnn(C)c1C
• InChI: InChI=1S/C28H32N4O6/c1-16-17(15-29-32(16)3)23-24(26(34)30-18-10-6-8-12-21(18)37-4)20(33)14-28(2,36)25(23)27(35)31-19-11-7-9-13-22(19)38-5/h6-13,15,23-25,36H,14H2,1-5H3,(H,30,34)(H,31,35)/t23-,24-,25-,28+/m1/s1
• InChIKey: SVTVASNUNNYOPG-NXNJFABFSA-N
• XLogP: 3.06
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 100810849) is (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2OC)[C@@H]1c1cnn(C)c1C.

What is the InChIKey of (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is SVTVASNUNNYOPG-NXNJFABFSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-16-17(15-29-32(16)3)23-24(26(34)30-18-10-6-8-12-21(18)37-4)20(33)14-28(2,36)25(23)27(35)31-19-11-7-9-13-22(19)38-5/h6-13,15,23-25,36H,14H2,1-5H3,(H,30,34)(H,31,35)/t23-,24-,25-,28+/m1/s1.

What are the key properties of (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

(1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 520.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 100810849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).