methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C26H32ClN3O4 — CID 121281402

About methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 121281402) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate
• PubChem CID: 121281402
• Molecular Formula: C26H32ClN3O4
• Molecular Weight: 486.01 g/mol
• Exact Mass: 485.21
• IUPAC Name: methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(CNC(=O)c2c(C#CC(C)(C)O)nc(Cl)n2Cc2ccc(C)cc2)CC1
• InChI: InChI=1S/C26H32ClN3O4/c1-17-5-7-19(8-6-17)16-30-22(21(29-25(30)27)13-14-26(2,3)33)23(31)28-15-18-9-11-20(12-10-18)24(32)34-4/h5-8,18,20,33H,9-12,15-16H2,1-4H3,(H,28,31)
• InChIKey: XOYDNHITHDOXKW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.01
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 121281402) is methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2c(C#CC(C)(C)O)nc(Cl)n2Cc2ccc(C)cc2)CC1.

What is the InChIKey of methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The InChIKey is XOYDNHITHDOXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-17-5-7-19(8-6-17)16-30-22(21(29-25(30)27)13-14-26(2,3)33)23(31)28-15-18-9-11-20(12-10-18)24(32)34-4/h5-8,18,20,33H,9-12,15-16H2,1-4H3,(H,28,31).

What are the key properties of methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 486.01 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 121281402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).