5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C23H20N4O2 — CID 53013350

IUPAC5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3ccc(N4CCc5ccccc5C4)nc3)n2)cc1
InChIInChI=1S/C23H20N4O2/c1-28-20-9-6-17(7-10-20)22-25-23(29-26-22)18-8-11-21(24-14-18)27-13-12-16-4-2-3-5-19(16)15-27/h2-11,14H,12-13,15H2,1H3
InChIKeyNPEBGCLLEUGOBU-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.37
Rot. Bonds4

About 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53013350) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID53013350
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3ccc(N4CCc5ccccc5C4)nc3)n2)cc1
InChIInChI=1S/C23H20N4O2/c1-28-20-9-6-17(7-10-20)22-25-23(29-26-22)18-8-11-21(24-14-18)27-13-12-16-4-2-3-5-19(16)15-27/h2-11,14H,12-13,15H2,1H3
InChIKeyNPEBGCLLEUGOBU-UHFFFAOYSA-N
XLogP4.37
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 53013350) is 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3ccc(N4CCc5ccccc5C4)nc3)n2)cc1.
What is the InChIKey of 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NPEBGCLLEUGOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-28-20-9-6-17(7-10-20)22-25-23(29-26-22)18-8-11-21(24-14-18)27-13-12-16-4-2-3-5-19(16)15-27/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 384.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53013350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).