2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide

C17H22N4O2 — CID 166197533

IUPAC2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1noc(CN2CCc3ccccc3C2(C)C)n1
InChIInChI=1S/C17H22N4O2/c1-17(2)13-7-5-4-6-12(13)8-9-21(17)11-16-19-14(20-23-16)10-15(22)18-3/h4-7H,8-11H2,1-3H3,(H,18,22)
InChIKeyRMBZMIPJWWORRK-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.65
Rot. Bonds4

About 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide

2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide (PubChem CID 166197533) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
PubChem CID166197533
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1noc(CN2CCc3ccccc3C2(C)C)n1
InChIInChI=1S/C17H22N4O2/c1-17(2)13-7-5-4-6-12(13)8-9-21(17)11-16-19-14(20-23-16)10-15(22)18-3/h4-7H,8-11H2,1-3H3,(H,18,22)
InChIKeyRMBZMIPJWWORRK-UHFFFAOYSA-N
XLogP1.65
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide (CID 166197533) is 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide is CNC(=O)Cc1noc(CN2CCc3ccccc3C2(C)C)n1.
What is the InChIKey of 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The InChIKey is RMBZMIPJWWORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2)13-7-5-4-6-12(13)8-9-21(17)11-16-19-14(20-23-16)10-15(22)18-3/h4-7H,8-11H2,1-3H3,(H,18,22).
What are the key properties of 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide has a molecular weight of 314.39 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 166197533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).