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

C23H20N4O — CID 166213956

IUPAC3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2ccnc(N3Cc4ccccc4C(c4ccccc4)C3)c2)n1
InChIInChI=1S/C23H20N4O/c1-16-25-23(28-26-16)18-11-12-24-22(13-18)27-14-19-9-5-6-10-20(19)21(15-27)17-7-3-2-4-8-17/h2-13,21H,14-15H2,1H3
InChIKeyXQFBTGLRQSDFAC-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.59
Rot. Bonds3

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

3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole (PubChem CID 166213956) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole
PubChem CID166213956
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2ccnc(N3Cc4ccccc4C(c4ccccc4)C3)c2)n1
InChIInChI=1S/C23H20N4O/c1-16-25-23(28-26-16)18-11-12-24-22(13-18)27-14-19-9-5-6-10-20(19)21(15-27)17-7-3-2-4-8-17/h2-13,21H,14-15H2,1H3
InChIKeyXQFBTGLRQSDFAC-UHFFFAOYSA-N
XLogP4.59
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole (CID 166213956) is 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole is Cc1noc(-c2ccnc(N3Cc4ccccc4C(c4ccccc4)C3)c2)n1.
What is the InChIKey of 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is XQFBTGLRQSDFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c1-16-25-23(28-26-16)18-11-12-24-22(13-18)27-14-19-9-5-6-10-20(19)21(15-27)17-7-3-2-4-8-17/h2-13,21H,14-15H2,1H3.
What are the key properties of 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole?
3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 368.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166213956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).