4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one

C18H18N4O2 — CID 154782738

IUPAC4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one
SMILESCC(c1nc(-c2cc[nH]c(=O)c2)no1)N1CCc2ccccc2C1
InChIInChI=1S/C18H18N4O2/c1-12(22-9-7-13-4-2-3-5-15(13)11-22)18-20-17(21-24-18)14-6-8-19-16(23)10-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,19,23)
InChIKeyBUIOMBHBBUSHSI-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.54
Rot. Bonds3

About 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one

4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one (PubChem CID 154782738) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one
PubChem CID154782738
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one
SMILESCC(c1nc(-c2cc[nH]c(=O)c2)no1)N1CCc2ccccc2C1
InChIInChI=1S/C18H18N4O2/c1-12(22-9-7-13-4-2-3-5-15(13)11-22)18-20-17(21-24-18)14-6-8-19-16(23)10-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,19,23)
InChIKeyBUIOMBHBBUSHSI-UHFFFAOYSA-N
XLogP2.54
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one (CID 154782738) is 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one is CC(c1nc(-c2cc[nH]c(=O)c2)no1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one?
The InChIKey is BUIOMBHBBUSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12(22-9-7-13-4-2-3-5-15(13)11-22)18-20-17(21-24-18)14-6-8-19-16(23)10-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,19,23).
What are the key properties of 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one?
4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one has a molecular weight of 322.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 154782738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).