4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine

C19H15N5O — CID 129256836

IUPAC4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine
SMILES[H]/N=C(\C)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1
InChIInChI=1S/C19H15N5O/c1-11(20)12-6-8-13(9-7-12)18-23-24-19(25-18)16-15-5-3-2-4-14(15)10-22-17(16)21/h2-10,20H,1H3,(H2,21,22)/b20-11+
InChIKeyCPOKNKMFAZHBGO-RGVLZGJSSA-N
MW329.36 g/mol
LogP3.92
Rot. Bonds3

About 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine

4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine (PubChem CID 129256836) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine
PubChem CID129256836
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC Name4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine
SMILES[H]/N=C(\C)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1
InChIInChI=1S/C19H15N5O/c1-11(20)12-6-8-13(9-7-12)18-23-24-19(25-18)16-15-5-3-2-4-14(15)10-22-17(16)21/h2-10,20H,1H3,(H2,21,22)/b20-11+
InChIKeyCPOKNKMFAZHBGO-RGVLZGJSSA-N
XLogP3.92
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine?
The IUPAC name of 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine (CID 129256836) is 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine.
What is the SMILES notation for 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine?
The canonical SMILES for 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine is [H]/N=C(\C)c1ccc(-c2nnc(-c3c(N)ncc4ccccc34)o2)cc1.
What is the InChIKey of 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine?
The InChIKey is CPOKNKMFAZHBGO-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H15N5O/c1-11(20)12-6-8-13(9-7-12)18-23-24-19(25-18)16-15-5-3-2-4-14(15)10-22-17(16)21/h2-10,20H,1H3,(H2,21,22)/b20-11+.
What are the key properties of 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine?
4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine has a molecular weight of 329.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethanimidoylphenyl)-1,3,4-oxadiazol-2-yl]isoquinolin-3-amine is sourced from PubChem (CID 129256836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).