2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

C27H23N3O6 — CID 45499945

IUPAC2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESCOc1ccc(-n2cc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O6/c1-32-18-11-9-17(10-12-18)30-15-21(19-7-5-6-8-20(19)27(30)31)26-28-25(29-36-26)16-13-22(33-2)24(35-4)23(14-16)34-3/h5-15H,1-4H3
InChIKeyXQHJQULIPMWJKC-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.74
Rot. Bonds7

About 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (PubChem CID 45499945) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
PubChem CID45499945
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESCOc1ccc(-n2cc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O6/c1-32-18-11-9-17(10-12-18)30-15-21(19-7-5-6-8-20(19)27(30)31)26-28-25(29-36-26)16-13-22(33-2)24(35-4)23(14-16)34-3/h5-15H,1-4H3
InChIKeyXQHJQULIPMWJKC-UHFFFAOYSA-N
XLogP4.74
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
CID 51364339
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082138
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 51364266
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082062
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
CID 53082073
2-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 51364346
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)isoquinolin-1-one
CID 51364299
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (CID 45499945) is 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is COc1ccc(-n2cc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The InChIKey is XQHJQULIPMWJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-32-18-11-9-17(10-12-18)30-15-21(19-7-5-6-8-20(19)27(30)31)26-28-25(29-36-26)16-13-22(33-2)24(35-4)23(14-16)34-3/h5-15H,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one has a molecular weight of 485.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is sourced from PubChem (CID 45499945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).