5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole

C13H21N3O — CID 124803938

IUPAC5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CN2CC[C@H]3CCCC[C@H]3C2)n1
InChIInChI=1S/C13H21N3O/c1-10-14-13(17-15-10)9-16-7-6-11-4-2-3-5-12(11)8-16/h11-12H,2-9H2,1H3/t11-,12+/m1/s1
InChIKeyRGOYYICCSFIJRA-NEPJUHHUSA-N
MW235.33 g/mol
LogP2.39
Rot. Bonds2

About 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole

5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 124803938) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID124803938
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CN2CC[C@H]3CCCC[C@H]3C2)n1
InChIInChI=1S/C13H21N3O/c1-10-14-13(17-15-10)9-16-7-6-11-4-2-3-5-12(11)8-16/h11-12H,2-9H2,1H3/t11-,12+/m1/s1
InChIKeyRGOYYICCSFIJRA-NEPJUHHUSA-N
XLogP2.39
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[(3-cyclohexyl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2,4-oxadiazole
CID 64950734
5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole
CID 79925675
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
CID 43052577
5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 45245967
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 43414257
N-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081783
methyl (3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 79038427
5-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95334783
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 126853112
5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3-methyl-1,2,4-oxadiazole
CID 126856950
4-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 130847204
[(2S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]methanol
CID 94145485

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 124803938) is 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(CN2CC[C@H]3CCCC[C@H]3C2)n1.
What is the InChIKey of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is RGOYYICCSFIJRA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-14-13(17-15-10)9-16-7-6-11-4-2-3-5-12(11)8-16/h11-12H,2-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 235.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 124803938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).