(3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide|(3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide|(S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquin...

General Information

Structure

Molecular Formula

C₁₃H₁₈N₂O₃

Molecular Mass

250.29362

Exact Mass

250.13174245

Charge

InChI

InChI=1S/C13H18N2O3/c1-14-13(16)10-4-8-5-11(17-2)12(18-3)6-9(8)7-15-10/h5-6,10,15H,4,7H2,1-3H3,(H,14,16)/t10-/m0/s1

InChIKey

QPICREIKPLHRKG-JTQLQIEISA-N

Canonic Smiles

CNC(=O)[C@H]1NCc2c(C1)cc(c(c2)OC)OC

Isomeric Smiles

N1[C@H](C(=O)NC)Cc2c(cc(c(c2)OC)OC)C1

Calculated Properties

JChem

Acid pKa

15.211793

H Acceptors

H Donor

LogD (pH = 5.5)

-1.7484026

LogD (pH = 7.4)

-0.07493449

Log P

0.36281368

Molar Refractivity

68.0908

Polarizability

26.58165

Polar Surface Area

59.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

IUPAC Traditional name

(3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Synonyms

(S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Names and Identifiers

Registration numbers

PubChem CID

42506781

PubChem SID

162107947

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs 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

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119860