2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C57H75N5O5S — CID 159138795

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 159138795) has the molecular formula C57H75N5O5S and a molecular weight of 942.32 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 159138795
• Molecular Formula: C57H75N5O5S
• Molecular Weight: 942.32 g/mol
• Exact Mass: 941.55
• IUPAC Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CNCCOC)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C29H38N2O3S.C28H37N3O2/c1-7-24-20-30-27(31-24)26(32)18-22-10-11-23(29(4,5)14-8-9-17-35(6,33)34)19-25(22)21-12-15-28(2,3)16-13-21;1-7-23-18-30-26(31-23)25(32)16-21-8-9-22(28(4,5)19-29-14-15-33-6)17-24(21)20-10-12-27(2,3)13-11-20/h1,10-12,19-20H,8-9,13-18H2,2-6H3,(H,30,31);1,8-10,17-18,29H,11-16,19H2,2-6H3,(H,30,31)
• InChIKey: KHVKCXVENPSAEJ-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 146.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.32
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 159138795) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CNCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is KHVKCXVENPSAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3S.C28H37N3O2/c1-7-24-20-30-27(31-24)26(32)18-22-10-11-23(29(4,5)14-8-9-17-35(6,33)34)19-25(22)21-12-15-28(2,3)16-13-21;1-7-23-18-30-26(31-23)25(32)16-21-8-9-22(28(4,5)19-29-14-15-33-6)17-24(21)20-10-12-27(2,3)13-11-20/h1,10-12,19-20H,8-9,13-18H2,2-6H3,(H,30,31);1,8-10,17-18,29H,11-16,19H2,2-6H3,(H,30,31).

What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 942.32 g/mol, XLogP of 10.83, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfonylhexan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 159138795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).