N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C53H66N8O5 — CID 91176186

About N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 91176186) has the molecular formula C53H66N8O5 and a molecular weight of 895.16 g/mol. Its IUPAC name is N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 91176186
• Molecular Formula: C53H66N8O5
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.52
• IUPAC Name: N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(N)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(NCCOC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C28H36N4O3.C25H30N4O2/c1-5-22-19-29-25(31-22)26(33)32-24-7-6-21(18-23(24)20-8-10-27(2,3)11-9-20)28(30-14-17-34-4)12-15-35-16-13-28;1-4-19-16-27-22(28-19)23(30)29-21-6-5-18(25(26)11-13-31-14-12-25)15-20(21)17-7-9-24(2,3)10-8-17/h1,6-8,18-19,30H,9-17H2,2-4H3,(H,29,31)(H,32,33);1,5-7,15-16H,8-14,26H2,2-3H3,(H,27,28)(H,29,30)
• InChIKey: SPRNNRBUZKTNMU-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 181.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 91176186) is N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(N)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(NCCOC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is SPRNNRBUZKTNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3.C25H30N4O2/c1-5-22-19-29-25(31-22)26(33)32-24-7-6-21(18-23(24)20-8-10-27(2,3)11-9-20)28(30-14-17-34-4)12-15-35-16-13-28;1-4-19-16-27-22(28-19)23(30)29-21-6-5-18(25(26)11-13-31-14-12-25)15-20(21)17-7-9-24(2,3)10-8-17/h1,6-8,18-19,30H,9-17H2,2-4H3,(H,29,31)(H,32,33);1,5-7,15-16H,8-14,26H2,2-3H3,(H,27,28)(H,29,30).

What are the key properties of N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 895.16 g/mol, XLogP of 8.68, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-aminooxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91176186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).