2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C28H33N3O3 — CID 158430004

IUPAC2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3(O)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H33N3O3/c1-5-23-18-29-26(30-23)25(33)16-21-6-7-22(28(34)12-14-31(15-13-28)19(2)32)17-24(21)20-8-10-27(3,4)11-9-20/h1,6-8,17-18,34H,9-16H2,2-4H3,(H,29,30)
InChIKeyHBNPZVMGTLZMJO-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.24
Rot. Bonds5

About 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 158430004) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
PubChem CID158430004
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3(O)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H33N3O3/c1-5-23-18-29-26(30-23)25(33)16-21-6-7-22(28(34)12-14-31(15-13-28)19(2)32)17-24(21)20-8-10-27(3,4)11-9-20/h1,6-8,17-18,34H,9-16H2,2-4H3,(H,29,30)
InChIKeyHBNPZVMGTLZMJO-UHFFFAOYSA-N
XLogP4.24
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone 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-[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-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 157167640
2-{4'-[1-hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl][1,1'-biphenyl]-3-yl}-N-methylacetamide
CID 18668518
4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione
CID 58386904
4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione
CID 58386943
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione
CID 58386950
N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 58994952
2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
CID 146884029
2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147027785
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147128564
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
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
CID 147808840

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 158430004) is 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The InChIKey is HBNPZVMGTLZMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-5-23-18-29-26(30-23)25(33)16-21-6-7-22(28(34)12-14-31(15-13-28)19(2)32)17-24(21)20-8-10-27(3,4)11-9-20/h1,6-8,17-18,34H,9-16H2,2-4H3,(H,29,30).
What are the key properties of 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 459.59 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158430004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).