2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone

C133H174N20O9 — CID 160576898

About 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone

2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone (PubChem CID 160576898) has the molecular formula C133H174N20O9 and a molecular weight of 2196.99 g/mol. Its IUPAC name is 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone
• PubChem CID: 160576898
• Molecular Formula: C133H174N20O9
• Molecular Weight: 2196.99 g/mol
• Exact Mass: 2195.38
• IUPAC Name: 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCCCC3)nc2C2=CCC(C)(C)CC2)[nH]1.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.CN(C)CCNC(=O)Cc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)nc2C2=CCC(C)(C)CC2)=N1
• InChI: InChI=1S/C28H38N6O.C28H36N4O.C26H33N5O2.C26H31N3O3.C25H36N2O2/c1-7-33-16-18-34(19-17-33)28(4,5)23-10-8-21(31-26(35)22-9-11-24(29-6)30-22)25(32-23)20-12-14-27(2,3)15-13-20;1-6-22-19-29-26(30-22)23(33)18-21-10-11-24(28(4,5)32-16-8-7-9-17-32)31-25(21)20-12-14-27(2,3)15-13-20;1-26(2)9-7-19(8-10-26)22-13-18(14-24(33)28-11-12-31(3)4)5-6-20(22)15-23(32)25-29-17-21(16-27)30-25;1-4-21-17-28-25(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;1-5-26(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/h8,10-12H,7,9,13-19H2,1-5H3,(H,31,35);1,10-12,19H,7-9,13-18H2,2-5H3,(H,29,30);5-7,13,17H,8-12,14-15H2,1-4H3,(H,28,33)(H,29,30);1,6-8,14,17,30H,5,9-13,15-16H2,2-3H3,(H,27,32)(H,28,29);8-11,17,19H,5-7,12-16,18H2,1-4H3
• InChIKey: RBGPPKMGQYMXLU-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 360.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.99
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone?

The IUPAC name of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone (CID 160576898) is 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone.

What is the SMILES notation for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone?

The canonical SMILES for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCCCC3)nc2C2=CCC(C)(C)CC2)[nH]1.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.CN(C)CCNC(=O)Cc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)nc2C2=CCC(C)(C)CC2)=N1.

What is the InChIKey of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone?

The InChIKey is RBGPPKMGQYMXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O.C28H36N4O.C26H33N5O2.C26H31N3O3.C25H36N2O2/c1-7-33-16-18-34(19-17-33)28(4,5)23-10-8-21(31-26(35)22-9-11-24(29-6)30-22)25(32-23)20-12-14-27(2,3)15-13-20;1-6-22-19-29-26(30-22)23(33)18-21-10-11-24(28(4,5)32-16-8-7-9-17-32)31-25(21)20-12-14-27(2,3)15-13-20;1-26(2)9-7-19(8-10-26)22-13-18(14-24(33)28-11-12-31(3)4)5-6-20(22)15-23(32)25-29-17-21(16-27)30-25;1-4-21-17-28-25(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;1-5-26(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/h8,10-12H,7,9,13-19H2,1-5H3,(H,31,35);1,10-12,19H,7-9,13-18H2,2-5H3,(H,29,30);5-7,13,17H,8-12,14-15H2,1-4H3,(H,28,33)(H,29,30);1,6-8,14,17,30H,5,9-13,15-16H2,2-3H3,(H,27,32)(H,28,29);8-11,17,19H,5-7,12-16,18H2,1-4H3.

What are the key properties of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone?

2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone has a molecular weight of 2196.99 g/mol, XLogP of 22.72, 39 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;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-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone is sourced from PubChem (CID 160576898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).