2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid

C80H90N6O10 — CID 159701158

About 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid

2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid (PubChem CID 159701158) has the molecular formula C80H90N6O10 and a molecular weight of 1295.63 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid
• PubChem CID: 159701158
• Molecular Formula: C80H90N6O10
• Molecular Weight: 1295.63 g/mol
• Exact Mass: 1294.67
• IUPAC Name: 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid
• SMILES: C#Cc1c[nH]c(C(=O)Cc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)c1.C#Cc1cnc(C(=O)Cc2ccc(C3(C(N)=O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(CO)CCOCC3)cc2C2=CCCCC2)[nH]1
• InChI: InChI=1S/C28H31NO4.C27H31N3O3.C25H28N2O3/c1-4-19-15-24(29-18-19)25(30)16-21-5-6-22(28(26(31)32)11-13-33-14-12-28)17-23(21)20-7-9-27(2,3)10-8-20;1-4-21-17-29-24(30-21)23(31)15-19-5-6-20(27(25(28)32)11-13-33-14-12-27)16-22(19)18-7-9-26(2,3)10-8-18;1-2-21-16-26-24(27-21)23(29)14-19-8-9-20(25(17-28)10-12-30-13-11-25)15-22(19)18-6-4-3-5-7-18/h1,5-7,15,17-18,29H,8-14,16H2,2-3H3,(H,31,32);1,5-7,16-17H,8-15H2,2-3H3,(H2,28,32)(H,29,30);1,6,8-9,15-16,28H,3-5,7,10-14,17H2,(H,26,27)
• InChIKey: MXQFPCMEUOMSLC-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 252.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1295.63
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid?

The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid (CID 159701158) is 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid.

What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid?

The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid is C#Cc1c[nH]c(C(=O)Cc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)c1.C#Cc1cnc(C(=O)Cc2ccc(C3(C(N)=O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(CO)CCOCC3)cc2C2=CCCCC2)[nH]1.

What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid?

The InChIKey is MXQFPCMEUOMSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4.C27H31N3O3.C25H28N2O3/c1-4-19-15-24(29-18-19)25(30)16-21-5-6-22(28(26(31)32)11-13-33-14-12-28)17-23(21)20-7-9-27(2,3)10-8-20;1-4-21-17-29-24(30-21)23(31)15-19-5-6-20(27(25(28)32)11-13-33-14-12-27)16-22(19)18-7-9-26(2,3)10-8-18;1-2-21-16-26-24(27-21)23(29)14-19-8-9-20(25(17-28)10-12-30-13-11-25)15-22(19)18-6-4-3-5-7-18/h1,5-7,15,17-18,29H,8-14,16H2,2-3H3,(H,31,32);1,5-7,16-17H,8-15H2,2-3H3,(H2,28,32)(H,29,30);1,6,8-9,15-16,28H,3-5,7,10-14,17H2,(H,26,27).

What are the key properties of 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid?

2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 1295.63 g/mol, XLogP of 12.91, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethynyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 159701158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).