2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

C21H22N6O2 — CID 110236030

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCC(c2nnc(-c3cnccn3)o2)C1
InChIInChI=1S/C21H22N6O2/c28-19(14-26-9-5-15-3-1-2-4-16(15)12-26)27-10-6-17(13-27)20-24-25-21(29-20)18-11-22-7-8-23-18/h1-4,7-8,11,17H,5-6,9-10,12-14H2
InChIKeyQEOQDUMQFZLPCB-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.90
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 110236030) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID110236030
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCC(c2nnc(-c3cnccn3)o2)C1
InChIInChI=1S/C21H22N6O2/c28-19(14-26-9-5-15-3-1-2-4-16(15)12-26)27-10-6-17(13-27)20-24-25-21(29-20)18-11-22-7-8-23-18/h1-4,7-8,11,17H,5-6,9-10,12-14H2
InChIKeyQEOQDUMQFZLPCB-UHFFFAOYSA-N
XLogP1.90
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 92556137
2-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 92572835
[(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 92563175
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 70735417
4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one
CID 110235518
pyrazin-2-yl-[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 51137843
2-methoxy-1-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 51137734
3-phenyl-1-[(3R)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 92574587
2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 92601774
2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 110236053
cyclohexyl-[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 51137840
2-[4-oxo-4-[4-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954068

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (CID 110236030) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(CN1CCc2ccccc2C1)N1CCC(c2nnc(-c3cnccn3)o2)C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is QEOQDUMQFZLPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-19(14-26-9-5-15-3-1-2-4-16(15)12-26)27-10-6-17(13-27)20-24-25-21(29-20)18-11-22-7-8-23-18/h1-4,7-8,11,17H,5-6,9-10,12-14H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 390.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110236030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).