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

C60H76N8O6 — CID 160749309

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

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 160749309) has the molecular formula C60H76N8O6 and a molecular weight of 1005.32 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.

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
• PubChem CID: 160749309
• Molecular Formula: C60H76N8O6
• Molecular Weight: 1005.32 g/mol
• Exact Mass: 1004.59
• IUPAC Name: 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
• SMILES: CC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.CC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/2C30H38N4O3/c2*1-29(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/h2*3-5,18,20,25,36H,6-17H2,1-2H3,(H,32,33)
• InChIKey: RWPJMBVZAWRJIQ-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 204.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.32
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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?

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 (CID 160749309) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

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?

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 is CC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.CC1(C)CC=C(c2cc(C3(O)CCC(N4CCOCC4)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.

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?

The InChIKey is RWPJMBVZAWRJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H38N4O3/c2*1-29(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/h2*3-5,18,20,25,36H,6-17H2,1-2H3,(H,32,33).

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-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 1005.32 g/mol, XLogP of 9.53, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 160749309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).