4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide

C18H14N6O — CID 118687628

IUPAC4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1
InChIInChI=1S/C18H14N6O/c19-15(20)10-5-7-11(8-6-10)17-23-24-18(25-17)14-13-4-2-1-3-12(13)9-22-16(14)21/h1-9H,(H3,19,20)(H2,21,22)
InChIKeyWCKXGAGNHZNZRE-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.82
Rot. Bonds3

About 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide

4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide (PubChem CID 118687628) has the molecular formula C18H14N6O and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide
PubChem CID118687628
Molecular FormulaC18H14N6O
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1
InChIInChI=1S/C18H14N6O/c19-15(20)10-5-7-11(8-6-10)17-23-24-18(25-17)14-13-4-2-1-3-12(13)9-22-16(14)21/h1-9H,(H3,19,20)(H2,21,22)
InChIKeyWCKXGAGNHZNZRE-UHFFFAOYSA-N
XLogP2.82
TPSA127.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide (CID 118687628) is 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1.
What is the InChIKey of 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide?
The InChIKey is WCKXGAGNHZNZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O/c19-15(20)10-5-7-11(8-6-10)17-23-24-18(25-17)14-13-4-2-1-3-12(13)9-22-16(14)21/h1-9H,(H3,19,20)(H2,21,22).
What are the key properties of 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide?
4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide has a molecular weight of 330.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminoisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]benzenecarboximidamide is sourced from PubChem (CID 118687628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).