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

C14H17N3O2 — CID 75519706

IUPAC2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1cccc2c1CCN(Cc1nnc(C)o1)C2
InChIInChI=1S/C14H17N3O2/c1-10-15-16-14(19-10)9-17-7-6-12-11(8-17)4-3-5-13(12)18-2/h3-5H,6-9H2,1-2H3
InChIKeyWYZYBJDXAPBKEH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.94
Rot. Bonds3

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

2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 75519706) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID75519706
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1cccc2c1CCN(Cc1nnc(C)o1)C2
InChIInChI=1S/C14H17N3O2/c1-10-15-16-14(19-10)9-17-7-6-12-11(8-17)4-3-5-13(12)18-2/h3-5H,6-9H2,1-2H3
InChIKeyWYZYBJDXAPBKEH-UHFFFAOYSA-N
XLogP1.94
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole (CID 75519706) is 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole is COc1cccc2c1CCN(Cc1nnc(C)o1)C2.
What is the InChIKey of 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is WYZYBJDXAPBKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-15-16-14(19-10)9-17-7-6-12-11(8-17)4-3-5-13(12)18-2/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole?
2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 259.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 75519706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).