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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

C67H81N7O9 — CID 161302320

About 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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (PubChem CID 161302320) has the molecular formula C67H81N7O9 and a molecular weight of 1128.42 g/mol. Its IUPAC name is 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;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-[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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
• PubChem CID: 161302320
• Molecular Formula: C67H81N7O9
• Molecular Weight: 1128.42 g/mol
• Exact Mass: 1127.61
• IUPAC Name: 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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
• SMILES: 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
• InChI: InChI=1S/C24H30N2O3.C22H26N2O3.C21H25N3O3/c1-5-29-22(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/h6-8,12,15,25H,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)
• InChIKey: VHUBPYDBXXDWGS-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 251.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.42
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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;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-[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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (CID 161302320) is 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;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-[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;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-[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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is 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.

What is the InChIKey of 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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

The InChIKey is VHUBPYDBXXDWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.C22H26N2O3.C21H25N3O3/c1-5-29-22(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/h6-8,12,15,25H,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).

What are the key properties of 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;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

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;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 1128.42 g/mol, XLogP of 12.97, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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;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 161302320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).