[1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine

C16H16N4O — CID 115446099

IUPAC[1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine
SMILESNCC1(c2nc(-c3nccc4ccccc34)no2)CCC1
InChIInChI=1S/C16H16N4O/c17-10-16(7-3-8-16)15-19-14(20-21-15)13-12-5-2-1-4-11(12)6-9-18-13/h1-2,4-6,9H,3,7-8,10,17H2
InChIKeyVJMHGEYMYWZZNO-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.67
Rot. Bonds3

About [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine

[1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine (PubChem CID 115446099) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine
PubChem CID115446099
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name[1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine
SMILESNCC1(c2nc(-c3nccc4ccccc34)no2)CCC1
InChIInChI=1S/C16H16N4O/c17-10-16(7-3-8-16)15-19-14(20-21-15)13-12-5-2-1-4-11(12)6-9-18-13/h1-2,4-6,9H,3,7-8,10,17H2
InChIKeyVJMHGEYMYWZZNO-UHFFFAOYSA-N
XLogP2.67
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 167780848
[1-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]methanamine
CID 115446160
(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methanol
CID 63947643
3-isoquinolin-1-yl-5-(4-pyrazol-1-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 120955566
[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]methanamine
CID 115436480
[4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 82732096
3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde
CID 63949892
3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole
CID 167764110
4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-2-one
CID 154844142
2-amino-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanol
CID 63949235
(2-isoquinolin-1-ylpyrimidin-4-yl)methanamine
CID 63948055
[4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440150

Frequently Asked Questions

What is the IUPAC name of [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine (CID 115446099) is [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine is NCC1(c2nc(-c3nccc4ccccc34)no2)CCC1.
What is the InChIKey of [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine?
The InChIKey is VJMHGEYMYWZZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-10-16(7-3-8-16)15-19-14(20-21-15)13-12-5-2-1-4-11(12)6-9-18-13/h1-2,4-6,9H,3,7-8,10,17H2.
What are the key properties of [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine?
[1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine has a molecular weight of 280.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine is sourced from PubChem (CID 115446099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).