4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile

C22H21N3O3 — CID 71054282

IUPAC4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(N2C(=O)N3CC(O)CC3(Cc3ccc(C#N)cc3)C2=O)c1
InChIInChI=1S/C22H21N3O3/c1-14-7-15(2)9-18(8-14)25-20(27)22(11-19(26)13-24(22)21(25)28)10-16-3-5-17(12-23)6-4-16/h3-9,19,26H,10-11,13H2,1-2H3
InChIKeyGGFIVLKNJDJBLG-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.69
Rot. Bonds3

About 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile

4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile (PubChem CID 71054282) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
PubChem CID71054282
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(N2C(=O)N3CC(O)CC3(Cc3ccc(C#N)cc3)C2=O)c1
InChIInChI=1S/C22H21N3O3/c1-14-7-15(2)9-18(8-14)25-20(27)22(11-19(26)13-24(22)21(25)28)10-16-3-5-17(12-23)6-4-16/h3-9,19,26H,10-11,13H2,1-2H3
InChIKeyGGFIVLKNJDJBLG-UHFFFAOYSA-N
XLogP2.69
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
CID 10196437
4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
CID 10312494
1-(3,5-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol
CID 117017933
4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
CID 18591473
N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide
CID 144974560
(6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 59715452
4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
CID 10128632
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane
CID 160893169
4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
CID 71056263
[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate
CID 16718975
4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile
CID 117018906

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile (CID 71054282) is 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile is Cc1cc(C)cc(N2C(=O)N3CC(O)CC3(Cc3ccc(C#N)cc3)C2=O)c1.
What is the InChIKey of 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?
The InChIKey is GGFIVLKNJDJBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-7-15(2)9-18(8-14)25-20(27)22(11-19(26)13-24(22)21(25)28)10-16-3-5-17(12-23)6-4-16/h3-9,19,26H,10-11,13H2,1-2H3.
What are the key properties of 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?
4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile is sourced from PubChem (CID 71054282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).