3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione

C22H23N4O3+ — CID 74610217

IUPAC3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCCC(C)N1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(C)cc3)no2)C1=O
InChIInChI=1S/C22H23N4O3/c1-4-15(3)26-21(27)17-7-5-6-8-18(17)25(22(26)28)13-19-23-20(24-29-19)16-11-9-14(2)10-12-16/h5-12,15,17H,4,13H2,1-3H3/q+1
InChIKeyVSXLQVCMXNGLNH-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.50
Rot. Bonds5

About 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione

3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 74610217) has the molecular formula C22H23N4O3+ and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
PubChem CID74610217
Molecular FormulaC22H23N4O3+
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCCC(C)N1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(C)cc3)no2)C1=O
InChIInChI=1S/C22H23N4O3/c1-4-15(3)26-21(27)17-7-5-6-8-18(17)25(22(26)28)13-19-23-20(24-29-19)16-11-9-14(2)10-12-16/h5-12,15,17H,4,13H2,1-3H3/q+1
InChIKeyVSXLQVCMXNGLNH-UHFFFAOYSA-N
XLogP3.50
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione 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

3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 74610259
1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione
CID 75118638
1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione
CID 75118631
3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 75271834
3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 156591373
3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
CID 78601437
5-[(2S)-2-methylpentyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 154661009
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944378
3-butan-2-yl-1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 74610219
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
2-ethyl-5-[(1S)-1-[(S)-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfinyl]ethyl]-1,3,4-oxadiazole
CID 97224760

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione (CID 74610217) is 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione is CCC(C)N1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(C)cc3)no2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is VSXLQVCMXNGLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N4O3/c1-4-15(3)26-21(27)17-7-5-6-8-18(17)25(22(26)28)13-19-23-20(24-29-19)16-11-9-14(2)10-12-16/h5-12,15,17H,4,13H2,1-3H3/q+1.
What are the key properties of 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?
3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 391.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 74610217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).