SCS-C001963

4-methoxyisoquinolin-1(2H)-one

Pathway: Alkaloids

Chemical Structure

Structure of 4-methoxyisoquinolin-1(2H)-one

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Penicillium steckii SCSIO 41228 (Penicillium)

Original source name: Penicillium steckii SCSIO41228

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium steckii

Guangxi coast

DOI: 10.27806/d.cnki.gglyx.2025.000269 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

175.2 Da

Threshold ≤ 500

ALogP

1.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H9NO2

Molecular Weight:

175.1800 Da

SMILES:

COc1c[nH]c(=O)c2ccccc12

InChIKey:

                        ITVVDKFBWYVGPV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H9NO2/c1-13-9-6-11-10(12)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,11,12)

Calculated Properties

ALogP:

1.537 lipophilicity

TPSA:

42.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001963

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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