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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C109H142N18O5 — CID 158261870

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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 158261870) has the molecular formula C109H142N18O5 and a molecular weight of 1784.46 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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 158261870
• Molecular Formula: C109H142N18O5
• Molecular Weight: 1784.46 g/mol
• Exact Mass: 1783.14
• 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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-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(C(C)(C)NCCC)nc2C2=CCC(C)(C)CC2)[nH]1.[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.C26H34N4O/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;1-7-15-28-26(5,6)22-10-9-19(16-21(31)24-27-17-20(8-2)29-24)23(30-22)18-11-13-25(3,4)14-12-18/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);2,9-11,17,28H,7,12-16H2,1,3-6H3,(H,27,29)
• InChIKey: GHYSUZJGPQMXSZ-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 268.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.46
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 158261870) 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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-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(C(C)(C)NCCC)nc2C2=CCC(C)(C)CC2)[nH]1.[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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is GHYSUZJGPQMXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O.C28H36N4O.C27H34N4O2.C26H34N4O/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;1-7-15-28-26(5,6)22-10-9-19(16-21(31)24-27-17-20(8-2)29-24)23(30-22)18-11-13-25(3,4)14-12-18/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);2,9-11,17,28H,7,12-16H2,1,3-6H3,(H,27,29).

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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 1784.46 g/mol, XLogP of 20.03, 26 rotatable bonds, 5 hydrogen bond donors, and 18 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-[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-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158261870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).