2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one

C24H21N3O4 — CID 135758799

IUPAC2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/Cc3ccccn3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H21N3O4/c1-30-21-11-10-17(13-22(21)31-2)27-23(28)19-9-4-3-8-18(19)20(24(27)29)15-25-14-16-7-5-6-12-26-16/h3-13,15,29H,14H2,1-2H3/b25-15+
InChIKeyBFMIESQDGMOUKX-MFKUBSTISA-N
MW415.45 g/mol
LogP3.73
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one

2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one (PubChem CID 135758799) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
PubChem CID135758799
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/Cc3ccccn3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H21N3O4/c1-30-21-11-10-17(13-22(21)31-2)27-23(28)19-9-4-3-8-18(19)20(24(27)29)15-25-14-16-7-5-6-12-26-16/h3-13,15,29H,14H2,1-2H3/b25-15+
InChIKeyBFMIESQDGMOUKX-MFKUBSTISA-N
XLogP3.73
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
CID 4885261
4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2542551
4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 4885260
4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135839524
4-hydroxy-1-phenyl-3-(pyridin-2-ylmethyliminomethyl)quinolin-2-one
CID 135980152
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 3291751
2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one
CID 2035561

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one (CID 135758799) is 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one is COc1ccc(-n2c(O)c(/C=N/Cc3ccccn3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one?
The InChIKey is BFMIESQDGMOUKX-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N3O4/c1-30-21-11-10-17(13-22(21)31-2)27-23(28)19-9-4-3-8-18(19)20(24(27)29)15-25-14-16-7-5-6-12-26-16/h3-13,15,29H,14H2,1-2H3/b25-15+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one?
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one has a molecular weight of 415.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 135758799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).