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

C19H20ClNO3 — CID 102058360

IUPAC1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)c1ccc(Cl)cc1)NCC2
InChIInChI=1S/C19H20ClNO3/c1-23-18-9-13-7-8-21-16(15(13)10-19(18)24-2)11-17(22)12-3-5-14(20)6-4-12/h3-6,9-10,16,21H,7-8,11H2,1-2H3/t16-/m0/s1
InChIKeyMCLVUQHYHTWKKH-INIZCTEOSA-N
MW345.83 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone

1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone (PubChem CID 102058360) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
PubChem CID102058360
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)c1ccc(Cl)cc1)NCC2
InChIInChI=1S/C19H20ClNO3/c1-23-18-9-13-7-8-21-16(15(13)10-19(18)24-2)11-17(22)12-3-5-14(20)6-4-12/h3-6,9-10,16,21H,7-8,11H2,1-2H3/t16-/m0/s1
InChIKeyMCLVUQHYHTWKKH-INIZCTEOSA-N
XLogP3.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone with MolForge

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Related Compounds

1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 10065439
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 59687298
N-cyclopropyl-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509703
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N-propylacetamide
CID 112509705
2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 124801047
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide
CID 125482427
1-[2-(4-chlorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 154109163

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone (CID 102058360) is 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone is COc1cc2c(cc1OC)[C@H](CC(=O)c1ccc(Cl)cc1)NCC2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone?
The InChIKey is MCLVUQHYHTWKKH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-23-18-9-13-7-8-21-16(15(13)10-19(18)24-2)11-17(22)12-3-5-14(20)6-4-12/h3-6,9-10,16,21H,7-8,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone?
1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone has a molecular weight of 345.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone is sourced from PubChem (CID 102058360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).