1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C18H23N5O2 — CID 95590074

IUPAC1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccccn2)no1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C18H23N5O2/c24-17(23-12-11-22-10-4-2-5-14(22)13-23)8-7-16-20-18(21-25-16)15-6-1-3-9-19-15/h1,3,6,9,14H,2,4-5,7-8,10-13H2/t14-/m0/s1
InChIKeyKLEJBKDMADPXOZ-AWEZNQCLSA-N
MW341.41 g/mol
LogP1.76
Rot. Bonds4

About 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 95590074) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID95590074
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccccn2)no1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C18H23N5O2/c24-17(23-12-11-22-10-4-2-5-14(22)13-23)8-7-16-20-18(21-25-16)15-6-1-3-9-19-15/h1,3,6,9,14H,2,4-5,7-8,10-13H2/t14-/m0/s1
InChIKeyKLEJBKDMADPXOZ-AWEZNQCLSA-N
XLogP1.76
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one with MolForge

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Related Compounds

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CID 51590636
1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 6931138
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
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1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 87018941
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 120746666
1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 95590153
1-(2-methylpiperazin-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119472580
3-pyridin-2-yl-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 25282589
3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
CID 51949209
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
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1-(6-ethyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 138016212
2-cyclopentyl-1-[(3R)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 95590074) is 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2ccccn2)no1)N1CCN2CCCC[C@H]2C1.
What is the InChIKey of 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is KLEJBKDMADPXOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-17(23-12-11-22-10-4-2-5-14(22)13-23)8-7-16-20-18(21-25-16)15-6-1-3-9-19-15/h1,3,6,9,14H,2,4-5,7-8,10-13H2/t14-/m0/s1.
What are the key properties of 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 341.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 95590074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).