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

C108H123N13O12 — CID 159126816

About 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 159126816) has the molecular formula C108H123N13O12 and a molecular weight of 1795.25 g/mol. Its IUPAC name is 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 159126816
• Molecular Formula: C108H123N13O12
• Molecular Weight: 1795.25 g/mol
• Exact Mass: 1793.94
• IUPAC Name: 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.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=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(c4nn[nH]n4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C27H30N6O2.C27H31N3O3.C27H30N2O4.C27H32N2O3/c1-4-21-17-28-24(29-21)23(34)15-19-5-6-20(16-22(19)18-7-9-26(2,3)10-8-18)27(11-13-35-14-12-27)25-30-32-33-31-25;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;1-4-21-17-28-24(29-21)23(30)15-19-5-6-20(27(25(31)32)11-13-33-14-12-27)16-22(19)18-7-9-26(2,3)10-8-18;1-4-22-17-28-25(29-22)24(31)15-20-5-6-21(27(18-30)11-13-32-14-12-27)16-23(20)19-7-9-26(2,3)10-8-19/h1,5-7,16-17H,8-15H2,2-3H3,(H,28,29)(H,30,31,32,33);1,5-7,16-17H,8-15H2,2-3H3,(H2,28,32)(H,29,30);1,5-7,16-17H,8-15H2,2-3H3,(H,28,29)(H,31,32);1,5-7,16-17,30H,8-15,18H2,2-3H3,(H,28,29)
• InChIKey: KGJPDGCTECJDAW-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 375.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.25
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 159126816) is 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

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

The canonical SMILES for 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.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=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(c4nn[nH]n4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

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

The InChIKey is KGJPDGCTECJDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.C27H31N3O3.C27H30N2O4.C27H32N2O3/c1-4-21-17-28-24(29-21)23(34)15-19-5-6-20(16-22(19)18-7-9-26(2,3)10-8-18)27(11-13-35-14-12-27)25-30-32-33-31-25;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;1-4-21-17-28-24(29-21)23(30)15-19-5-6-20(27(25(31)32)11-13-33-14-12-27)16-22(19)18-7-9-26(2,3)10-8-18;1-4-22-17-28-25(29-22)24(31)15-20-5-6-21(27(18-30)11-13-32-14-12-27)16-23(20)19-7-9-26(2,3)10-8-19/h1,5-7,16-17H,8-15H2,2-3H3,(H,28,29)(H,30,31,32,33);1,5-7,16-17H,8-15H2,2-3H3,(H2,28,32)(H,29,30);1,5-7,16-17H,8-15H2,2-3H3,(H,28,29)(H,31,32);1,5-7,16-17,30H,8-15,18H2,2-3H3,(H,28,29).

What are the key properties of 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 1795.25 g/mol, XLogP of 16.96, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(hydroxymethyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 159126816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).