2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-methoxyphenyl)ethanone|2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-methoxyphenyl)ethan-...

General Information

Structure

Molecular Formula

C₂₁H₂₃NO₅

Molecular Mass

369.41102

Exact Mass

369.15762284

Charge

InChI

InChI=1S/C21H23NO5/c1-22-9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(22)11-17(23)13-4-6-15(24-2)7-5-13/h4-7,10,16H,8-9,11-12H2,1-3H3

InChIKey

OWDPAOQLSAOHNV-UHFFFAOYSA-N

Canonic Smiles

COc1c2c(CCN(C2CC(=O)c2ccc(cc2)OC)C)cc2c1OCO2

Isomeric Smiles

c12C(CC(=O)c3ccc(cc3)OC)N(CCc2cc2c(c1OC)OCO2)C

Calculated Properties

JChem

Acid pKa

15.570418

H Acceptors

H Donor

LogD (pH = 5.5)

1.4763559

LogD (pH = 7.4)

2.6948647

Log P

2.7914243

Molar Refractivity

100.8749

Polarizability

39.247147

Polar Surface Area

57.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-methoxyphenyl)ethanone

IUPAC name

2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-methoxyphenyl)ethan-1-one

Synonyms

2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(4-methoxyphenyl)ethanone

Names and Identifiers

Registration numbers

PubChem CID

3676499

PubChem SID

162107279

Registration numbers

Properties

Product Information

Classification

Rare Derivatives of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119070