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

C24H23N3O3 — CID 58386904

IUPAC4-[3-(cyclohexen-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=CCCCC2)[nH]1
InChIInChI=1S/C24H23N3O3/c1-2-19-14-25-24(26-19)21(28)11-17-9-8-16(18-12-22(29)27-23(30)13-18)10-20(17)15-6-4-3-5-7-15/h1,6,8-10,14,18H,3-5,7,11-13H2,(H,25,26)(H,27,29,30)
InChIKeyMHAYKPOKDGJJFM-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.29
Rot. Bonds5

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

4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione (PubChem CID 58386904) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione
PubChem CID58386904
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-[3-(cyclohexen-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=CCCCC2)[nH]1
InChIInChI=1S/C24H23N3O3/c1-2-19-14-25-24(26-19)21(28)11-17-9-8-16(18-12-22(29)27-23(30)13-18)10-20(17)15-6-4-3-5-7-15/h1,6,8-10,14,18H,3-5,7,11-13H2,(H,25,26)(H,27,29,30)
InChIKeyMHAYKPOKDGJJFM-UHFFFAOYSA-N
XLogP3.29
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.29
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-cyclohexenyl-4-(2,6-dioxopiperidin-4-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24785380
1-[(2S)-2-(5-cyclopropyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
CID 52943320
1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
CID 52944026
3-(Biphenyl-4-yl)-1-{(2S)-2-[5-(propan-2-yl)-1H-imidazol-2-yl]-pyrrolidin-1-yl}propan-1-one
CID 52947260
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
1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-(2-methylphenyl)piperidine trifluoroacetate
CID 45179915
(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[2-(1H-imidazol-5-yl)ethylamino]pentanamide
CID 54562806
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one
CID 58386905
2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 58386917

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione?
The IUPAC name of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione (CID 58386904) is 4-[3-(cyclohexen-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-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 4-[3-(cyclohexen-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=CCCCC2)[nH]1.
What is the InChIKey of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione?
The InChIKey is MHAYKPOKDGJJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-19-14-25-24(26-19)21(28)11-17-9-8-16(18-12-22(29)27-23(30)13-18)10-20(17)15-6-4-3-5-7-15/h1,6,8-10,14,18H,3-5,7,11-13H2,(H,25,26)(H,27,29,30).
What are the key properties of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione?
4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione has a molecular weight of 401.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 58386904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).