3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole

C13H15N3O — CID 119106355

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCc3ccccc3C2)no1
InChIInChI=1S/C13H15N3O/c1-10-14-13(15-17-10)9-16-7-6-11-4-2-3-5-12(11)8-16/h2-5H,6-9H2,1H3
InChIKeyACKZNRJKPSDWPU-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.94
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole (PubChem CID 119106355) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole
PubChem CID119106355
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCc3ccccc3C2)no1
InChIInChI=1S/C13H15N3O/c1-10-14-13(15-17-10)9-16-7-6-11-4-2-3-5-12(11)8-16/h2-5H,6-9H2,1H3
InChIKeyACKZNRJKPSDWPU-UHFFFAOYSA-N
XLogP1.94
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole (CID 119106355) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCc3ccccc3C2)no1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole?
The InChIKey is ACKZNRJKPSDWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10-14-13(15-17-10)9-16-7-6-11-4-2-3-5-12(11)8-16/h2-5H,6-9H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole has a molecular weight of 229.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 119106355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).