1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate|1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate|1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,...

General Information

Structure

Molecular Formula

C₁₉H₂₅NO₅

Molecular Mass

347.4055

Exact Mass

347.17327291

Charge

InChI

InChI=1S/C19H23NO4.H2O/c1-21-15-6-5-13(10-16(15)22-2)19-14-11-18(24-4)17(23-3)9-12(14)7-8-20-19;/h5-6,9-11,19-20H,7-8H2,1-4H3;1H2

InChIKey

HQSGLRIMJOORBX-UHFFFAOYSA-N

Canonic Smiles

COc1cc(ccc1OC)C1NCCc2c1cc(OC)c(c2)OC.O

Isomeric Smiles

c12C(c3cc(c(cc3)OC)OC)NCCc2cc(c(c1)OC)OC.O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.06887204

LogD (pH = 7.4)

1.7881404

Log P

2.7250383

Molar Refractivity

92.7512

Polarizability

36.228367

Polar Surface Area

48.95

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate

Synonyms

1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate

IUPAC name

1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate

Names and Identifiers

Registration numbers

PubChem SID

162107658

PubChem CID

51051791

Registration numbers

Properties

Product Information

Salt Data

H2O

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119549