2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride

C141H177ClN14O7S2 — CID 158792963

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride (PubChem CID 158792963) has the molecular formula C141H177ClN14O7S2 and a molecular weight of 2279.64 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride
• PubChem CID: 158792963
• Molecular Formula: C141H177ClN14O7S2
• Molecular Weight: 2279.64 g/mol
• Exact Mass: 2277.31
• IUPAC Name: 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.CC(=O)SC(C)(C)c1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1ccc(CSC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1.Cc1cccc(NC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)n1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)Nc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.Cl
• InChI: InChI=1S/C31H38N2OS.C29H36N4O.C28H34N4O.C28H36N2O2.C25H32N2O2S.ClH/c1-21-7-9-23(10-8-21)20-35-31(5,6)26-12-11-25(17-28(34)29-32-19-22(2)33-29)27(18-26)24-13-15-30(3,4)16-14-24;1-19-8-7-9-26(31-19)33-29(5,6)23-11-10-22(16-25(34)27-30-18-20(2)32-27)24(17-23)21-12-14-28(3,4)15-13-21;1-19-18-30-26(31-19)24(33)16-21-9-10-22(28(4,5)32-25-8-6-7-15-29-25)17-23(21)20-11-13-27(2,3)14-12-20;1-7-23-19-29-26(30-23)25(31)17-21-9-10-22(28(4,5)13-8-16-32-6)18-24(21)20-11-14-27(2,3)15-12-20;1-16-15-26-23(27-16)22(29)13-19-7-8-20(25(5,6)30-17(2)28)14-21(19)18-9-11-24(3,4)12-10-18;/h7-13,18-19H,14-17,20H2,1-6H3,(H,32,33);7-12,17-18H,13-16H2,1-6H3,(H,30,32)(H,31,33);6-11,15,17-18H,12-14,16H2,1-5H3,(H,29,32)(H,30,31);1,9-11,18-19H,8,12-17H2,2-6H3,(H,29,30);7-9,14-15H,10-13H2,1-6H3,(H,26,27);1H
• InChIKey: OYCLASPLBAITNK-UHFFFAOYSA-N
• XLogP: 34.27
• TPSA: 304.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2279.64
LogP ≤ 5	34.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride?

The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride (CID 158792963) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride.

What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride?

The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride is C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.CC(=O)SC(C)(C)c1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1ccc(CSC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1.Cc1cccc(NC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)n1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)Nc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.Cl.

What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride?

The InChIKey is OYCLASPLBAITNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2OS.C29H36N4O.C28H34N4O.C28H36N2O2.C25H32N2O2S.ClH/c1-21-7-9-23(10-8-21)20-35-31(5,6)26-12-11-25(17-28(34)29-32-19-22(2)33-29)27(18-26)24-13-15-30(3,4)16-14-24;1-19-8-7-9-26(31-19)33-29(5,6)23-11-10-22(16-25(34)27-30-18-20(2)32-27)24(17-23)21-12-14-28(3,4)15-13-21;1-19-18-30-26(31-19)24(33)16-21-9-10-22(28(4,5)32-25-8-6-7-15-29-25)17-23(21)20-11-13-27(2,3)14-12-20;1-7-23-19-29-26(30-23)25(31)17-21-9-10-22(28(4,5)13-8-16-32-6)18-24(21)20-11-14-27(2,3)15-12-20;1-16-15-26-23(27-16)22(29)13-19-7-8-20(25(5,6)30-17(2)28)14-21(19)18-9-11-24(3,4)12-10-18;/h7-13,18-19H,14-17,20H2,1-6H3,(H,32,33);7-12,17-18H,13-16H2,1-6H3,(H,30,32)(H,31,33);6-11,15,17-18H,12-14,16H2,1-5H3,(H,29,32)(H,30,31);1,9-11,18-19H,8,12-17H2,2-6H3,(H,29,30);7-9,14-15H,10-13H2,1-6H3,(H,26,27);1H.

What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride?

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride has a molecular weight of 2279.64 g/mol, XLogP of 34.27, 37 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 158792963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).