2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one

C23H19N3O2 — CID 2534068

IUPAC2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccncc3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C23H19N3O2/c1-15-7-8-18(13-16(15)2)26-22(27)20-6-4-3-5-19(20)21(23(26)28)14-25-17-9-11-24-12-10-17/h3-14,28H,1-2H3/b25-14+
InChIKeyFPZUTPHGNGOYFN-AFUMVMLFSA-N
MW369.42 g/mol
LogP4.46
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one

2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one (PubChem CID 2534068) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one
PubChem CID2534068
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccncc3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C23H19N3O2/c1-15-7-8-18(13-16(15)2)26-22(27)20-6-4-3-5-19(20)21(23(26)28)14-25-17-9-11-24-12-10-17/h3-14,28H,1-2H3/b25-14+
InChIKeyFPZUTPHGNGOYFN-AFUMVMLFSA-N
XLogP4.46
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one (CID 2534068) is 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one is Cc1ccc(-n2c(O)c(/C=N/c3ccncc3)c3ccccc3c2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one?
The InChIKey is FPZUTPHGNGOYFN-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-15-7-8-18(13-16(15)2)26-22(27)20-6-4-3-5-19(20)21(23(26)28)14-25-17-9-11-24-12-10-17/h3-14,28H,1-2H3/b25-14+.
What are the key properties of 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one?
2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one has a molecular weight of 369.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-hydroxy-4-(pyridin-4-yliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 2534068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).