3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one

C25H26N4O4 — CID 55524559

IUPAC3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)C4(C)Cc5ccccc5C(=O)O4)CC3)n2)cc1
InChIInChI=1S/C25H26N4O4/c1-17-7-9-18(10-8-17)22-26-21(33-27-22)16-28-11-13-29(14-12-28)24(31)25(2)15-19-5-3-4-6-20(19)23(30)32-25/h3-10H,11-16H2,1-2H3
InChIKeyYOGWXMIAIRRWEE-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.86
Rot. Bonds4

About 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one

3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one (PubChem CID 55524559) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one.

Molecular Properties

Compound Name3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one
PubChem CID55524559
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)C4(C)Cc5ccccc5C(=O)O4)CC3)n2)cc1
InChIInChI=1S/C25H26N4O4/c1-17-7-9-18(10-8-17)22-26-21(33-27-22)16-28-11-13-29(14-12-28)24(31)25(2)15-19-5-3-4-6-20(19)23(30)32-25/h3-10H,11-16H2,1-2H3
InChIKeyYOGWXMIAIRRWEE-UHFFFAOYSA-N
XLogP2.86
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one 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-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 42934980
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55791253
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
CID 24611531
[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55637992
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 127808808
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 16606413

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one?
The IUPAC name of 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one (CID 55524559) is 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one.
What is the SMILES notation for 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one?
The canonical SMILES for 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one is Cc1ccc(-c2noc(CN3CCN(C(=O)C4(C)Cc5ccccc5C(=O)O4)CC3)n2)cc1.
What is the InChIKey of 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one?
The InChIKey is YOGWXMIAIRRWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-7-9-18(10-8-17)22-26-21(33-27-22)16-28-11-13-29(14-12-28)24(31)25(2)15-19-5-3-4-6-20(19)23(30)32-25/h3-10H,11-16H2,1-2H3.
What are the key properties of 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one?
3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one has a molecular weight of 446.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one is sourced from PubChem (CID 55524559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).