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

C30H39N5O2 — CID 147357743

IUPAC2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC(=O)N1CCN(CC(C)(C)c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C30H39N5O2/c1-21(36)35-14-12-34(13-15-35)20-30(4,5)24-7-6-23(16-27(37)28-32-19-25(18-31)33-28)26(17-24)22-8-10-29(2,3)11-9-22/h6-8,17,19H,9-16,20H2,1-5H3,(H,32,33)
InChIKeyDGQJJAIOIPAKJR-UHFFFAOYSA-N
MW501.68 g/mol
LogP4.74
Rot. Bonds7

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

2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 147357743) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID147357743
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC(=O)N1CCN(CC(C)(C)c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C30H39N5O2/c1-21(36)35-14-12-34(13-15-35)20-30(4,5)24-7-6-23(16-27(37)28-32-19-25(18-31)33-28)26(17-24)22-8-10-29(2,3)11-9-22/h6-8,17,19H,9-16,20H2,1-5H3,(H,32,33)
InChIKeyDGQJJAIOIPAKJR-UHFFFAOYSA-N
XLogP4.74
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfanylhexan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159374180
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 158302499
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159071294
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386971
[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate
CID 147558519
2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde
CID 158348416
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159488533
2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159035745
ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate
CID 157291860
2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide
CID 176545946
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 157291856
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24875223

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 147357743) is 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC(=O)N1CCN(CC(C)(C)c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is DGQJJAIOIPAKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-21(36)35-14-12-34(13-15-35)20-30(4,5)24-7-6-23(16-27(37)28-32-19-25(18-31)33-28)26(17-24)22-8-10-29(2,3)11-9-22/h6-8,17,19H,9-16,20H2,1-5H3,(H,32,33).
What are the key properties of 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 501.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 147357743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).