ChemFOnt: Showing chemical card for 1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CFc000227381)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:24 UTC

Chemfont ID

CFc000227381

Molecule Identification

Common Name

1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Definition

1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. 1-phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety. Based on a literature review very few articles have been published on 1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀ClNO₃

Average Molecular Weight

345.82

Monoisotopic Molecular Weight

345.1131712

IUPAC Name

1-[1-(4-chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one

Traditional Name

1-[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(N(CCC2=C1)C(C)=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H20ClNO3/c1-12(22)21-9-8-14-10-17(23-2)18(24-3)11-16(14)19(21)13-4-6-15(20)7-5-13/h4-7,10-11,19H,8-9H2,1-3H3

InChI Key

KHIAPCKDMQGBOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. 1-Phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

1-phenyltetrahydroisoquinolines

Direct Parent

1-phenyltetrahydroisoquinolines

Alternative Parents

Substituents

1-phenyltetrahydroisoquinoline
Anisole
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Azacycle
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.25	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.2 m³·mol⁻¹	ChemAxon
Polarizability	36.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247846

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2116837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2839804

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CFc000227381)

MOL for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

3D MOL for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

3D SDF for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

3D-SDF for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

PDB for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

3D PDB for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

SMILES for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

INCHI for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

Structure for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

3D Structure for CFc000227381 (1-(4-Chlorophenyl)-2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)