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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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

C134H175N19O9 — CID 162191247

About 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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

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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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 162191247) has the molecular formula C134H175N19O9 and a molecular weight of 2196.00 g/mol. Its IUPAC name is 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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: 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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: 162191247
• Molecular Formula: C134H175N19O9
• Molecular Weight: 2196.00 g/mol
• Exact Mass: 2194.38
• IUPAC Name: 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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(C(C)(C)N3CCOCC3)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.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)nc2C2=CCC(C)(C)CC2)=N1
• InChI: InChI=1S/C28H38N6O.C28H36N4O.C27H34N4O2.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;1-6-21-18-28-25(29-21)22(32)17-20-7-8-23(27(4,5)31-13-15-33-16-14-31)30-24(20)19-9-11-26(2,3)12-10-19;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);1,7-9,18H,10-17H2,2-5H3,(H,28,29);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: ZQIFYZDYKFJUHN-UHFFFAOYSA-N
• XLogP: 23.57
• TPSA: 329.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.00
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	6
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 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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 162191247) is 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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(C(C)(C)N3CCOCC3)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.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)nc2C2=CCC(C)(C)CC2)=N1.

What is the InChIKey of 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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 ZQIFYZDYKFJUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O.C28H36N4O.C27H34N4O2.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;1-6-21-18-28-25(29-21)22(32)17-20-7-8-23(27(4,5)31-13-15-33-16-14-31)30-24(20)19-9-11-26(2,3)12-10-19;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);1,7-9,18H,10-17H2,2-5H3,(H,28,29);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 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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?

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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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 2196.00 g/mol, XLogP of 23.57, 36 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;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 162191247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).