2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

C117H153N13O8 — CID 160814759

About 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (PubChem CID 160814759) has the molecular formula C117H153N13O8 and a molecular weight of 1869.59 g/mol. Its IUPAC name is 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
• PubChem CID: 160814759
• Molecular Formula: C117H153N13O8
• Molecular Weight: 1869.59 g/mol
• Exact Mass: 1868.20
• IUPAC Name: 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3CCC(N(CC)CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(N(C)C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(O)CC4CCC(C4)C3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(O)CCC(N(C)CCOC)CC3)cc2C2=CCC(C)(C)CC2)=N1
• InChI: InChI=1S/C31H41N3O.C30H40N4O3.C28H33N3O2.C28H39N3O2/c1-6-26-21-32-30(33-26)29(35)20-25-10-9-24(19-28(25)23-15-17-31(4,5)18-16-23)22-11-13-27(14-12-22)34(7-2)8-3;1-29(2)14-10-21(11-15-29)24-20-22(30(36)16-12-23(13-17-30)34(4)18-19-37-5)6-7-25(24)33-28(35)26-8-9-27(31-3)32-26;1-27(2)12-10-20(11-13-27)22-15-21(28(33)16-18-4-5-19(14-18)17-28)6-7-23(22)31-26(32)24-8-9-25(29-3)30-24;1-19-18-29-26(30-19)25(32)16-21-6-7-22(28(33)14-10-23(11-15-28)31(4)5)17-24(21)20-8-12-27(2,3)13-9-20/h1,9-10,15,19,21-22,27H,7-8,11-14,16-18,20H2,2-5H3,(H,32,33);6-7,9-10,20,23,36H,8,11-19H2,1-2,4-5H3,(H,33,35);6-7,9-10,15,18-19,33H,4-5,8,11-14,16-17H2,1-2H3,(H,31,32);6-8,17-18,23,33H,9-16H2,1-5H3,(H,29,30)
• InChIKey: SETJIVINMXXLFR-UHFFFAOYSA-N
• XLogP: 23.96
• TPSA: 262.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.59
LogP ≤ 5	23.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The IUPAC name of 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (CID 160814759) is 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.

What is the SMILES notation for 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The canonical SMILES for 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is C#Cc1cnc(C(=O)Cc2ccc(C3CCC(N(CC)CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(N(C)C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(O)CC4CCC(C4)C3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(O)CCC(N(C)CCOC)CC3)cc2C2=CCC(C)(C)CC2)=N1.

What is the InChIKey of 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The InChIKey is SETJIVINMXXLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O.C30H40N4O3.C28H33N3O2.C28H39N3O2/c1-6-26-21-32-30(33-26)29(35)20-25-10-9-24(19-28(25)23-15-17-31(4,5)18-16-23)22-11-13-27(14-12-22)34(7-2)8-3;1-29(2)14-10-21(11-15-29)24-20-22(30(36)16-12-23(13-17-30)34(4)18-19-37-5)6-7-25(24)33-28(35)26-8-9-27(31-3)32-26;1-27(2)12-10-20(11-13-27)22-15-21(28(33)16-18-4-5-19(14-18)17-28)6-7-23(22)31-26(32)24-8-9-25(29-3)30-24;1-19-18-29-26(30-19)25(32)16-21-6-7-22(28(33)14-10-23(11-15-28)31(4)5)17-24(21)20-8-12-27(2,3)13-9-20/h1,9-10,15,19,21-22,27H,7-8,11-14,16-18,20H2,2-5H3,(H,32,33);6-7,9-10,20,23,36H,8,11-19H2,1-2,4-5H3,(H,33,35);6-7,9-10,15,18-19,33H,4-5,8,11-14,16-17H2,1-2H3,(H,31,32);6-8,17-18,23,33H,9-16H2,1-5H3,(H,29,30).

What are the key properties of 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide has a molecular weight of 1869.59 g/mol, XLogP of 23.96, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-3-bicyclo[3.2.1]octanyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-hydroxy-4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 160814759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).