2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

C30H41N5O2 — CID 147990202

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C30H41N5O2/c1-29(2)9-7-22(8-10-29)26-18-24(30(3,4)21-35-13-11-34(12-14-35)15-16-36)6-5-23(26)17-27(37)28-32-20-25(19-31)33-28/h5-7,18,20,36H,8-17,21H2,1-4H3,(H,32,33)
InChIKeyIUXOMTUXIORGQG-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.19
Rot. Bonds9

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 147990202) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID147990202
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C30H41N5O2/c1-29(2)9-7-22(8-10-29)26-18-24(30(3,4)21-35-13-11-34(12-14-35)15-16-36)6-5-23(26)17-27(37)28-32-20-25(19-31)33-28/h5-7,18,20,36H,8-17,21H2,1-4H3,(H,32,33)
InChIKeyIUXOMTUXIORGQG-UHFFFAOYSA-N
XLogP4.19
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

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Related Compounds

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994369
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide
CID 58994593
4-Cyano-1H-imidazole-2-carboxylic acid (2-(4,4-dimethyl-cyclohex-1-enyl)-4-{1-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-1-methyl-ethyl}-phenyl)-amide hydrochloride
CID 72545302
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994383
3-[2-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 67585629
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149514339
2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 157194977
2-[2-[2-(Cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 158948775
2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159694812
2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159837181
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160197524
2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160292372

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 147990202) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is IUXOMTUXIORGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-29(2)9-7-22(8-10-29)26-18-24(30(3,4)21-35-13-11-34(12-14-35)15-16-36)6-5-23(26)17-27(37)28-32-20-25(19-31)33-28/h5-7,18,20,36H,8-17,21H2,1-4H3,(H,32,33).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 503.69 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 147990202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).