SCS-C004205

2-methylimidazo[1,5-b]isoquinoline-1,3,5(2H)-trione

Pathway: Alkaloids

Chemical Structure

Structure of 2-methylimidazo[1,5-b]isoquinoline-1,3,5(2H)-trione

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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

Trichoderma virens (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma virens

Hepu Mountain Field

DOI: 10.1080/14786419.2010.490916 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

228.2 Da

Threshold ≤ 500

ALogP

1.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H8N2O3

Molecular Weight:

228.2070 Da

SMILES:

CN1C(=O)c2cc3ccccc3c(=O)n2C1=O

InChIKey:

                        IDMYNLZBTJJKQK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H8N2O3/c1-13-11(16)9-6-7-4-2-3-5-8(7)10(15)14(9)12(13)17/h2-6H,1H3

Calculated Properties

ALogP:

1.055 lipophilicity

TPSA:

59.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.0833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004205

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 CMNPD: CMNPD20982

Biological Activity Data

No bioactivity data available for this compound.

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