2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide

C24H20N6O2 — CID 123283497

IUPAC2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide
SMILES[H]/N=C/C(C#N)/C(N)=N/C(C)c1cc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20N6O2/c1-15(29-23(27)17(11-25)12-26)21-10-16-6-5-9-20(18-13-28-32-14-18)22(16)24(31)30(21)19-7-3-2-4-8-19/h2-11,13-15,17,25H,1H3,(H2,27,29)/b25-11+
InChIKeyKXQSWYYALMVUID-OPEKNORGSA-N
MW424.46 g/mol
LogP3.85
Rot. Bonds6

About 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide

2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide (PubChem CID 123283497) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide.

Molecular Properties

Compound Name2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide
PubChem CID123283497
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide
SMILES[H]/N=C/C(C#N)/C(N)=N/C(C)c1cc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20N6O2/c1-15(29-23(27)17(11-25)12-26)21-10-16-6-5-9-20(18-13-28-32-14-18)22(16)24(31)30(21)19-7-3-2-4-8-19/h2-11,13-15,17,25H,1H3,(H2,27,29)/b25-11+
InChIKeyKXQSWYYALMVUID-OPEKNORGSA-N
XLogP3.85
TPSA134.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide?
The IUPAC name of 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide (CID 123283497) is 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide.
What is the SMILES notation for 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide?
The canonical SMILES for 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide is [H]/N=C/C(C#N)/C(N)=N/C(C)c1cc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide?
The InChIKey is KXQSWYYALMVUID-OPEKNORGSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-15(29-23(27)17(11-25)12-26)21-10-16-6-5-9-20(18-13-28-32-14-18)22(16)24(31)30(21)19-7-3-2-4-8-19/h2-11,13-15,17,25H,1H3,(H2,27,29)/b25-11+.
What are the key properties of 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide?
2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide has a molecular weight of 424.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-imino-N'-[1-[8-(1,2-oxazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]propanimidamide is sourced from PubChem (CID 123283497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).