4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one

C17H17N5O2 — CID 136549289

IUPAC4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one
SMILESCC(c1nc(-c2cc(=O)[nH]cn2)no1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17N5O2/c1-11(22-7-6-12-4-2-3-5-13(12)9-22)17-20-16(21-24-17)14-8-15(23)19-10-18-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,19,23)
InChIKeyKKEMPXZXEWCSFL-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.94
Rot. Bonds3

About 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one

4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one (PubChem CID 136549289) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one
PubChem CID136549289
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one
SMILESCC(c1nc(-c2cc(=O)[nH]cn2)no1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17N5O2/c1-11(22-7-6-12-4-2-3-5-13(12)9-22)17-20-16(21-24-17)14-8-15(23)19-10-18-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,19,23)
InChIKeyKKEMPXZXEWCSFL-UHFFFAOYSA-N
XLogP1.94
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-pyrimidin-6-one?
The IUPAC name of 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one (CID 136549289) is 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-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-pyrimidin-6-one?
The canonical SMILES for 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one is CC(c1nc(-c2cc(=O)[nH]cn2)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-pyrimidin-6-one?
The InChIKey is KKEMPXZXEWCSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-11(22-7-6-12-4-2-3-5-13(12)9-22)17-20-16(21-24-17)14-8-15(23)19-10-18-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,19,23).
What are the key properties of 4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one?
4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one has a molecular weight of 323.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrimidin-6-one is sourced from PubChem (CID 136549289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).