tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate

C36H41N5O6 — CID 167525300

About tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 167525300) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate
• PubChem CID: 167525300
• Molecular Formula: C36H41N5O6
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.31
• IUPAC Name: tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate
• SMILES: COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3)n2O)cc1-c1c(C)cccc1C
• InChI: InChI=1S/C36H41N5O6/c1-22-10-8-11-23(2)30(22)28-21-25(14-15-29(28)46-7)32-37-24(3)31(41(32)45)33(42)38-27-13-9-12-26(20-27)34(43)39-16-18-40(19-17-39)35(44)47-36(4,5)6/h8-15,20-21,45H,16-19H2,1-7H3,(H,38,42)
• InChIKey: RWURJGCZISIUMW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate (CID 167525300) is tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate is COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3)n2O)cc1-c1c(C)cccc1C.

What is the InChIKey of tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate?

The InChIKey is RWURJGCZISIUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-22-10-8-11-23(2)30(22)28-21-25(14-15-29(28)46-7)32-37-24(3)31(41(32)45)33(42)38-27-13-9-12-26(20-27)34(43)39-16-18-40(19-17-39)35(44)47-36(4,5)6/h8-15,20-21,45H,16-19H2,1-7H3,(H,38,42).

What are the key properties of tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 639.75 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carbonyl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 167525300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).