2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride

C77H104ClN7O8 — CID 160514615

About 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride

2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride (PubChem CID 160514615) has the molecular formula C77H104ClN7O8 and a molecular weight of 1291.17 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride
• PubChem CID: 160514615
• Molecular Formula: C77H104ClN7O8
• Molecular Weight: 1291.17 g/mol
• Exact Mass: 1289.76
• IUPAC Name: 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(CC(=O)NCCCO)cc2C2=CCC(C)(C)CC2)[nH]1.CCN(C)CCCc1ccc(CC(=O)c2ccc(C)o2)c(N2CCC(C)CC2)c1.Cc1coc(C(=O)Cc2ccc(CCN3CCOCC3)cc2N2CCC(C)(C)CC2)c1.Cl
• InChI: InChI=1S/C26H31N3O3.C26H36N2O3.C25H36N2O2.ClH/c1-4-21-17-28-25(29-21)23(31)16-20-7-6-18(15-24(32)27-12-5-13-30)14-22(20)19-8-10-26(2,3)11-9-19;1-20-16-25(31-19-20)24(29)18-22-5-4-21(6-9-27-12-14-30-15-13-27)17-23(22)28-10-7-26(2,3)8-11-28;1-5-26(4)14-6-7-21-9-10-22(18-24(28)25-11-8-20(3)29-25)23(17-21)27-15-12-19(2)13-16-27;/h1,6-8,14,17,30H,5,9-13,15-16H2,2-3H3,(H,27,32)(H,28,29);4-5,16-17,19H,6-15,18H2,1-3H3;8-11,17,19H,5-7,12-16,18H2,1-4H3;1H
• InChIKey: YHROCVPCKIFXBP-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 177.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.17
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride?

The IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride (CID 160514615) is 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride.

What is the SMILES notation for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride?

The canonical SMILES for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride is C#Cc1cnc(C(=O)Cc2ccc(CC(=O)NCCCO)cc2C2=CCC(C)(C)CC2)[nH]1.CCN(C)CCCc1ccc(CC(=O)c2ccc(C)o2)c(N2CCC(C)CC2)c1.Cc1coc(C(=O)Cc2ccc(CCN3CCOCC3)cc2N2CCC(C)(C)CC2)c1.Cl.

What is the InChIKey of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride?

The InChIKey is YHROCVPCKIFXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.C26H36N2O3.C25H36N2O2.ClH/c1-4-21-17-28-25(29-21)23(31)16-20-7-6-18(15-24(32)27-12-5-13-30)14-22(20)19-8-10-26(2,3)11-9-19;1-20-16-25(31-19-20)24(29)18-22-5-4-21(6-9-27-12-14-30-15-13-27)17-23(22)28-10-7-26(2,3)8-11-28;1-5-26(4)14-6-7-21-9-10-22(18-24(28)25-11-8-20(3)29-25)23(17-21)27-15-12-19(2)13-16-27;/h1,6-8,14,17,30H,5,9-13,15-16H2,2-3H3,(H,27,32)(H,28,29);4-5,16-17,19H,6-15,18H2,1-3H3;8-11,17,19H,5-7,12-16,18H2,1-4H3;1H.

What are the key properties of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride?

2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride has a molecular weight of 1291.17 g/mol, XLogP of 13.52, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylpiperidin-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(4-methylfuran-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 160514615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).