4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane

C28H39N3O4 — CID 143568127

IUPAC4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane
SMILESCC.Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H33N3O4.C2H6/c1-16-15-27-22(28-16)23(30)29-21-5-4-19(26(33)12-8-18(9-13-26)24(31)32)14-20(21)17-6-10-25(2,3)11-7-17;1-2/h4-6,14-15,18,33H,7-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);1-2H3
InChIKeyFQPRWGSGBMPJOD-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.05
Rot. Bonds5

About 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane (PubChem CID 143568127) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane
PubChem CID143568127
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane
SMILESCC.Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H33N3O4.C2H6/c1-16-15-27-22(28-16)23(30)29-21-5-4-19(26(33)12-8-18(9-13-26)24(31)32)14-20(21)17-6-10-25(2,3)11-7-17;1-2/h4-6,14-15,18,33H,7-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);1-2H3
InChIKeyFQPRWGSGBMPJOD-UHFFFAOYSA-N
XLogP6.05
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyano-1H-imidazole-2-carbonyl)-amino]-3-(4,4-dimethyl-cyclohex-1-enyl)-benzoic acid
CID 24758272
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxyethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24758274
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-1-methyl-ethyl)phenyl]-amide
CID 24759282
4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 24826455
4-[4-[(4-Cyano-1H-imidazole-2-carbonyl)-amino]-3-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-tetrahydro-pyran-4-carboxylic acid
CID 24874685
4-cyano-1H-imidazole-2-carboxylic acid [4-(1-acetyl-4-hydroxy-piperidin-4-yl)-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 24874777
5-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-hydroxy-tetrahydro-pyran-4-yl)-phenyl]-amide
CID 59128573
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-cyclopentyl)-phenyl]-amide
CID 24826456
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-cyclohexyl)-phenyl]-amide
CID 24826535
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874773
2-{4-[(4-Cyano-1H-imidazole-2-carbonyl)-amino]-3-cyclohex-1-enyl-phenyl}-2-methyl-propionic acid
CID 24874804
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoro-ethyl)-piperidin-4-yl]-phenyl}-amide
CID 24874815

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane?
The IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane (CID 143568127) is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane.
What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane?
The canonical SMILES for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane is CC.Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane?
The InChIKey is FQPRWGSGBMPJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4.C2H6/c1-16-15-27-22(28-16)23(30)29-21-5-4-19(26(33)12-8-18(9-13-26)24(31)32)14-20(21)17-6-10-25(2,3)11-7-17;1-2/h4-6,14-15,18,33H,7-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);1-2H3.
What are the key properties of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane?
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane has a molecular weight of 481.64 g/mol, XLogP of 6.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane is sourced from PubChem (CID 143568127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).