1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone

C20H25N3O2 — CID 110628098

IUPAC1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CCc3ccccc3C2C2CCCCC2)no1
InChIInChI=1S/C20H25N3O2/c1-14-21-18(22-25-14)13-19(24)23-12-11-15-7-5-6-10-17(15)20(23)16-8-3-2-4-9-16/h5-7,10,16,20H,2-4,8-9,11-13H2,1H3
InChIKeyNOECOBXRMYDWJR-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.63
Rot. Bonds3

About 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone (PubChem CID 110628098) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
PubChem CID110628098
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CCc3ccccc3C2C2CCCCC2)no1
InChIInChI=1S/C20H25N3O2/c1-14-21-18(22-25-14)13-19(24)23-12-11-15-7-5-6-10-17(15)20(23)16-8-3-2-4-9-16/h5-7,10,16,20H,2-4,8-9,11-13H2,1H3
InChIKeyNOECOBXRMYDWJR-UHFFFAOYSA-N
XLogP3.63
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone?
The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone (CID 110628098) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone?
The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone is Cc1nc(CC(=O)N2CCc3ccccc3C2C2CCCCC2)no1.
What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone?
The InChIKey is NOECOBXRMYDWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-21-18(22-25-14)13-19(24)23-12-11-15-7-5-6-10-17(15)20(23)16-8-3-2-4-9-16/h5-7,10,16,20H,2-4,8-9,11-13H2,1H3.
What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone?
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone has a molecular weight of 339.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone is sourced from PubChem (CID 110628098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).