4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione

C26H27N3O3 — CID 58386950

IUPAC4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H27N3O3/c1-4-20-15-27-25(28-20)22(30)12-18-6-5-17(19-13-23(31)29-24(32)14-19)11-21(18)16-7-9-26(2,3)10-8-16/h1,5-7,11,15,19H,8-10,12-14H2,2-3H3,(H,27,28)(H,29,31,32)
InChIKeyPESINYYAYAGFQK-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.93
Rot. Bonds5

About 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione (PubChem CID 58386950) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione
PubChem CID58386950
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H27N3O3/c1-4-20-15-27-25(28-20)22(30)12-18-6-5-17(19-13-23(31)29-24(32)14-19)11-21(18)16-7-9-26(2,3)10-8-16/h1,5-7,11,15,19H,8-10,12-14H2,2-3H3,(H,27,28)(H,29,31,32)
InChIKeyPESINYYAYAGFQK-UHFFFAOYSA-N
XLogP3.93
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(2-(4,4-dimethylcyclohex-1-enyl)-4-(2,6-dioxopiperidin-4-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783358
3-(Biphenyl-4-yl)-1-[(2S)-2-(5-tert-butyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 52944799
3-(Biphenyl-4-yl)-1-{(2S)-2-[5-(propan-2-yl)-1H-imidazol-2-yl]-pyrrolidin-1-yl}propan-1-one
CID 52947260
1-(1-L-histidyl-4-phenyl-4-piperidinyl)ethanone
CID 70734417
1-[(4-Methyl-1H-imidazol-2-YL)methyl]-5,5-diphenylpiperidin-2-one
CID 72856521
(5R)-5-methyl-1-[2-(5-methyl-1H-imidazol-2-yl)ethyl]-5-phenylpiperidin-2-one
CID 97155350
N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 67152706
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-[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
2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 160859711
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 161812220
2-(4-fluorophenyl)-2-methyl-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 110104181

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione?
The IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione (CID 58386950) is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione is C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione?
The InChIKey is PESINYYAYAGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-4-20-15-27-25(28-20)22(30)12-18-6-5-17(19-13-23(31)29-24(32)14-19)11-21(18)16-7-9-26(2,3)10-8-16/h1,5-7,11,15,19H,8-10,12-14H2,2-3H3,(H,27,28)(H,29,31,32).
What are the key properties of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione?
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione has a molecular weight of 429.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 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-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 58386950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).