5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole

C27H22N4O — CID 46390254

IUPAC5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3cc(N4CCc5ccccc5C4)nc4ccccc34)n2)c1
InChIInChI=1S/C27H22N4O/c1-18-7-6-10-20(15-18)26-29-27(32-30-26)23-16-25(28-24-12-5-4-11-22(23)24)31-14-13-19-8-2-3-9-21(19)17-31/h2-12,15-16H,13-14,17H2,1H3
InChIKeyJPPXDEBPWNEHPV-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.82
Rot. Bonds3

About 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole

5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 46390254) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID46390254
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3cc(N4CCc5ccccc5C4)nc4ccccc34)n2)c1
InChIInChI=1S/C27H22N4O/c1-18-7-6-10-20(15-18)26-29-27(32-30-26)23-16-25(28-24-12-5-4-11-22(23)24)31-14-13-19-8-2-3-9-21(19)17-31/h2-12,15-16H,13-14,17H2,1H3
InChIKeyJPPXDEBPWNEHPV-UHFFFAOYSA-N
XLogP5.82
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole 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

1-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperidine-4-carboxamide
CID 50832335
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
2-[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112880942
2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112873821
3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole
CID 50832549
5-(2-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
3-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 75527889
1-[4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 50832596
5-[2-(furan-2-yl)phenyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 168526202
5-(4-chloro-2-fluorophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 58559390
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38139731

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 46390254) is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(-c3cc(N4CCc5ccccc5C4)nc4ccccc34)n2)c1.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is JPPXDEBPWNEHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-18-7-6-10-20(15-18)26-29-27(32-30-26)23-16-25(28-24-12-5-4-11-22(23)24)31-14-13-19-8-2-3-9-21(19)17-31/h2-12,15-16H,13-14,17H2,1H3.
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 418.50 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46390254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).