(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine

C12H10N4O — CID 117325171

IUPAC(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine
SMILESNCc1nc(-c2ccc3cnccc3c2)no1
InChIInChI=1S/C12H10N4O/c13-6-11-15-12(16-17-11)9-1-2-10-7-14-4-3-8(10)5-9/h1-5,7H,6,13H2
InChIKeyOPTDBSOGIIVVPR-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.74
Rot. Bonds2

About (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine

(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine (PubChem CID 117325171) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine.

Molecular Properties

Compound Name(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine
PubChem CID117325171
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine
SMILESNCc1nc(-c2ccc3cnccc3c2)no1
InChIInChI=1S/C12H10N4O/c13-6-11-15-12(16-17-11)9-1-2-10-7-14-4-3-8(10)5-9/h1-5,7H,6,13H2
InChIKeyOPTDBSOGIIVVPR-UHFFFAOYSA-N
XLogP1.74
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
CID 143747588
[3-(1,2-benzothiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117336157
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117360199
[3-[3-(1,3-oxazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117357252
[3-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 43839720
[3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117330229
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
[3-(3-methyl-1,2-benzoxazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117332233
[3-(3-cyclobutyloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117364923

Frequently Asked Questions

What is the IUPAC name of (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine?
The IUPAC name of (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine (CID 117325171) is (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine.
What is the SMILES notation for (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine?
The canonical SMILES for (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine is NCc1nc(-c2ccc3cnccc3c2)no1.
What is the InChIKey of (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine?
The InChIKey is OPTDBSOGIIVVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-6-11-15-12(16-17-11)9-1-2-10-7-14-4-3-8(10)5-9/h1-5,7H,6,13H2.
What are the key properties of (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine?
(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine has a molecular weight of 226.24 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine is sourced from PubChem (CID 117325171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).