2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

C141H175N17O16 — CID 157467873

About 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (PubChem CID 157467873) has the molecular formula C141H175N17O16 and a molecular weight of 2364.05 g/mol. Its IUPAC name is 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate.

Molecular Properties

• Compound Name: 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
• PubChem CID: 157467873
• Molecular Formula: C141H175N17O16
• Molecular Weight: 2364.05 g/mol
• Exact Mass: 2362.34
• IUPAC Name: 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
• SMILES: CC1(C)CC=C(c2nc(CC(=O)O)ccc2CC(=O)c2cc(C#N)c[nH]2)CC1.CCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.Cc1cnc(C(=O)Cc2ccc(/C=C/C(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)OCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CC(=O)NCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C27H39N3O2.C26H36N4O2.C24H30N2O3.C22H23N3O3.C21H25N3O3.C21H22N2O3/c1-19-18-28-25(29-19)24(31)16-21-8-9-22(27(4,5)32-15-14-30(6)7)17-23(21)20-10-12-26(2,3)13-11-20;1-18-17-28-25(29-18)23(31)16-21-7-6-19(15-24(32)27-12-13-30(4)5)14-22(21)20-8-10-26(2,3)11-9-20;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;1-22(2)7-5-15(6-8-22)21-16(3-4-17(25-21)11-20(27)28)10-19(26)18-9-14(12-23)13-24-18;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;1-14-13-22-21(23-14)19(24)12-17-9-7-15(8-10-20(25)26)11-18(17)16-5-3-2-4-6-16/h8-10,17-18H,11-16H2,1-7H3,(H,28,29);6-8,14,17H,9-13,15-16H2,1-5H3,(H,27,32)(H,28,29);6-8,12,15,25H,5,9-11,13-14H2,1-4H3;3-5,9,13,24H,6-8,10-11H2,1-2H3,(H,27,28);4-6,12H,7-11H2,1-3H3,(H,22,23)(H,26,27);5,7-11,13H,2-4,6,12H2,1H3,(H,22,23)(H,25,26)/b;;;;;10-8+
• InChIKey: BURPBSQXEWBNAV-CVWSVHGHSA-N
• XLogP: 26.24
• TPSA: 494.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2364.05
LogP ≤ 5	26.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

The IUPAC name of 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (CID 157467873) is 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate.

What is the SMILES notation for 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

The canonical SMILES for 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is CC1(C)CC=C(c2nc(CC(=O)O)ccc2CC(=O)c2cc(C#N)c[nH]2)CC1.CCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.Cc1cnc(C(=O)Cc2ccc(/C=C/C(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)OCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CC(=O)NCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

The InChIKey is BURPBSQXEWBNAV-CVWSVHGHSA-N. The full InChI is InChI=1S/C27H39N3O2.C26H36N4O2.C24H30N2O3.C22H23N3O3.C21H25N3O3.C21H22N2O3/c1-19-18-28-25(29-19)24(31)16-21-8-9-22(27(4,5)32-15-14-30(6)7)17-23(21)20-10-12-26(2,3)13-11-20;1-18-17-28-25(29-18)23(31)16-21-7-6-19(15-24(32)27-12-13-30(4)5)14-22(21)20-8-10-26(2,3)11-9-20;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;1-22(2)7-5-15(6-8-22)21-16(3-4-17(25-21)11-20(27)28)10-19(26)18-9-14(12-23)13-24-18;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;1-14-13-22-21(23-14)19(24)12-17-9-7-15(8-10-20(25)26)11-18(17)16-5-3-2-4-6-16/h8-10,17-18H,11-16H2,1-7H3,(H,28,29);6-8,14,17H,9-13,15-16H2,1-5H3,(H,27,32)(H,28,29);6-8,12,15,25H,5,9-11,13-14H2,1-4H3;3-5,9,13,24H,6-8,10-11H2,1-2H3,(H,27,28);4-6,12H,7-11H2,1-3H3,(H,22,23)(H,26,27);5,7-11,13H,2-4,6,12H2,1H3,(H,22,23)(H,25,26)/b;;;;;10-8+.

What are the key properties of 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate has a molecular weight of 2364.05 g/mol, XLogP of 26.24, 43 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-cyano-1H-pyrrol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid;(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;N-[2-(dimethylamino)ethyl]-2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]acetamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is sourced from PubChem (CID 157467873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).