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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane

C124H159N17O11 — CID 160578212

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane (PubChem CID 160578212) has the molecular formula C124H159N17O11 and a molecular weight of 2063.74 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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane.

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane
• PubChem CID: 160578212
• Molecular Formula: C124H159N17O11
• Molecular Weight: 2063.74 g/mol
• Exact Mass: 2062.24
• 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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane
• SMILES: C.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCCCC3)nc2C2=CCC(C)(C)CC2)[nH]1.CCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.Cc1c[nH]c(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)c1.Cc1cnc(C(=O)Cc2ccc(CC(=O)O)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.C24H30N2O3.C22H26N2O3.C21H25N3O3.CH4/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;1-5-29-22(28)14-19-7-6-18(13-21(27)20-12-16(2)15-25-20)23(26-19)17-8-10-24(3,4)11-9-17;1-14-10-18(23-13-14)19(25)11-16-4-5-17(12-20(26)27)24-21(16)15-6-8-22(2,3)9-7-15;1-13-12-22-20(23-13)17(25)10-15-4-5-16(11-18(26)27)24-19(15)14-6-8-21(2,3)9-7-14;/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);6-8,12,15,25H,5,9-11,13-14H2,1-4H3;4-6,10,13,23H,7-9,11-12H2,1-3H3,(H,26,27);4-6,12H,7-11H2,1-3H3,(H,22,23)(H,26,27);1H4
• InChIKey: RBKVBHAUKUWEEI-UHFFFAOYSA-N
• XLogP: 24.22
• TPSA: 378.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2063.74
LogP ≤ 5	24.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane?

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane (CID 160578212) 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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane.

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane?

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane is C.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCCCC3)nc2C2=CCC(C)(C)CC2)[nH]1.CCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.Cc1c[nH]c(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)c1.Cc1cnc(C(=O)Cc2ccc(CC(=O)O)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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane?

The InChIKey is RBKVBHAUKUWEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O.C28H36N4O.C24H30N2O3.C22H26N2O3.C21H25N3O3.CH4/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;1-5-29-22(28)14-19-7-6-18(13-21(27)20-12-16(2)15-25-20)23(26-19)17-8-10-24(3,4)11-9-17;1-14-10-18(23-13-14)19(25)11-16-4-5-17(12-20(26)27)24-21(16)15-6-8-22(2,3)9-7-15;1-13-12-22-20(23-13)17(25)10-15-4-5-16(11-18(26)27)24-19(15)14-6-8-21(2,3)9-7-14;/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);6-8,12,15,25H,5,9-11,13-14H2,1-4H3;4-6,10,13,23H,7-9,11-12H2,1-3H3,(H,26,27);4-6,12H,7-11H2,1-3H3,(H,22,23)(H,26,27);1H4.

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane?

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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane has a molecular weight of 2063.74 g/mol, XLogP of 24.22, 31 rotatable bonds, 7 hydrogen bond donors, and 20 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-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate;methane is sourced from PubChem (CID 160578212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).