2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

C60H79N7O6 — CID 160515533

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (PubChem CID 160515533) has the molecular formula C60H79N7O6 and a molecular weight of 994.33 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 160515533
• Molecular Formula: C60H79N7O6
• Molecular Weight: 994.33 g/mol
• Exact Mass: 993.61
• IUPAC Name: 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
• SMILES: CC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C30H38N4O3.C30H41N3O3/c1-29(2)9-5-21(6-10-29)26-18-23(4-3-22(26)17-27(35)28-32-20-24(19-31)33-28)30(36)11-7-25(8-12-30)34-13-15-37-16-14-34;1-21-20-31-28(32-21)27(34)18-23-4-5-24(19-26(23)22-6-10-29(2,3)11-7-22)30(35)12-8-25(9-13-30)33-14-16-36-17-15-33/h3-5,18,20,25,36H,6-17H2,1-2H3,(H,32,33);4-6,19-20,25,35H,7-18H2,1-3H3,(H,31,32)
• InChIKey: QTPIJXOMEYNQPY-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 180.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.33
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (CID 160515533) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is CC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?

The InChIKey is QTPIJXOMEYNQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3.C30H41N3O3/c1-29(2)9-5-21(6-10-29)26-18-23(4-3-22(26)17-27(35)28-32-20-24(19-31)33-28)30(36)11-7-25(8-12-30)34-13-15-37-16-14-34;1-21-20-31-28(32-21)27(34)18-23-4-5-24(19-26(23)22-6-10-29(2,3)11-7-22)30(35)12-8-25(9-13-30)33-14-16-36-17-15-33/h3-5,18,20,25,36H,6-17H2,1-2H3,(H,32,33);4-6,19-20,25,35H,7-18H2,1-3H3,(H,31,32).

What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone has a molecular weight of 994.33 g/mol, XLogP of 9.96, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 160515533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).