1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C21H27N3O4 — CID 164696676

IUPAC1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCOc1ccccc1-c1noc(CCC(=O)N2CCC[C@]3(CCC[C@H]3O)C2)n1
InChIInChI=1S/C21H27N3O4/c1-27-16-7-3-2-6-15(16)20-22-18(28-23-20)9-10-19(26)24-13-5-12-21(14-24)11-4-8-17(21)25/h2-3,6-7,17,25H,4-5,8-14H2,1H3/t17-,21-/m1/s1
InChIKeyQMIJOTKCJJVRLJ-DYESRHJHSA-N
MW385.46 g/mol
LogP2.83
Rot. Bonds5

About 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 164696676) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID164696676
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCOc1ccccc1-c1noc(CCC(=O)N2CCC[C@]3(CCC[C@H]3O)C2)n1
InChIInChI=1S/C21H27N3O4/c1-27-16-7-3-2-6-15(16)20-22-18(28-23-20)9-10-19(26)24-13-5-12-21(14-24)11-4-8-17(21)25/h2-3,6-7,17,25H,4-5,8-14H2,1H3/t17-,21-/m1/s1
InChIKeyQMIJOTKCJJVRLJ-DYESRHJHSA-N
XLogP2.83
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 55201236
1-(4-methylpiperidin-1-yl)-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 100761827
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CID 100757856
1-(4-ethylpiperazin-1-yl)-2-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanone
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1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 50832070
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846588
N,N-diethyl-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
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CID 46539168
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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 164696676) is 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is COc1ccccc1-c1noc(CCC(=O)N2CCC[C@]3(CCC[C@H]3O)C2)n1.
What is the InChIKey of 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is QMIJOTKCJJVRLJ-DYESRHJHSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-27-16-7-3-2-6-15(16)20-22-18(28-23-20)9-10-19(26)24-13-5-12-21(14-24)11-4-8-17(21)25/h2-3,6-7,17,25H,4-5,8-14H2,1H3/t17-,21-/m1/s1.
What are the key properties of 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 385.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 164696676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).