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

C26H33N3O4 — CID 58993723

IUPAC4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H33N3O4/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/h4-6,14-15,18,33H,7-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyAVNDTGUJIXZSCK-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.03
Rot. Bonds5

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

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 58993723) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 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.

Molecular Properties

Compound Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID58993723
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H33N3O4/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/h4-6,14-15,18,33H,7-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyAVNDTGUJIXZSCK-UHFFFAOYSA-N
XLogP5.03
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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?
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 (CID 58993723) is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.
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?
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 is 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?
The InChIKey is AVNDTGUJIXZSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/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/h4-6,14-15,18,33H,7-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32).
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?
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 451.57 g/mol, XLogP of 5.03, 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 is sourced from PubChem (CID 58993723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).