5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole

C16H21N3O2 — CID 43052577

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESc1coc(-c2noc(CN3CCC4CCCCC4C3)n2)c1
InChIInChI=1S/C16H21N3O2/c1-2-5-13-10-19(8-7-12(13)4-1)11-15-17-16(18-21-15)14-6-3-9-20-14/h3,6,9,12-13H,1-2,4-5,7-8,10-11H2
InChIKeyACPIADKBQXUEEW-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.34
Rot. Bonds3

About 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole (PubChem CID 43052577) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
PubChem CID43052577
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESc1coc(-c2noc(CN3CCC4CCCCC4C3)n2)c1
InChIInChI=1S/C16H21N3O2/c1-2-5-13-10-19(8-7-12(13)4-1)11-15-17-16(18-21-15)14-6-3-9-20-14/h3,6,9,12-13H,1-2,4-5,7-8,10-11H2
InChIKeyACPIADKBQXUEEW-UHFFFAOYSA-N
XLogP3.34
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(furan-2-yl)-5-[(3-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 134019527
3-(furan-2-yl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
CID 51076543
3-(furan-2-yl)-5-[[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 37202045
[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917768
5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 45245967
[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 134019590
3-(furan-2-yl)-5-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 124842582
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
N-[[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methyl]ethanamine
CID 80546709
N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 62716647
[(2R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 62046188
3-(furan-2-yl)-5-[[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 91842285

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole (CID 43052577) is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole is c1coc(-c2noc(CN3CCC4CCCCC4C3)n2)c1.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole?
The InChIKey is ACPIADKBQXUEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-5-13-10-19(8-7-12(13)4-1)11-15-17-16(18-21-15)14-6-3-9-20-14/h3,6,9,12-13H,1-2,4-5,7-8,10-11H2.
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole?
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole has a molecular weight of 287.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 43052577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).