1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

C20H23NO4 — CID 7078176

IUPAC1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)[C@H](C)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C20H23NO4/c1-14-17-12-19(24-3)18(23-2)11-15(17)9-10-21(14)20(22)13-25-16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3/t14-/m0/s1
InChIKeyCLWHBIPNHCTOCA-AWEZNQCLSA-N
MW341.41 g/mol
LogP3.23
Rot. Bonds5

About 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (PubChem CID 7078176) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
PubChem CID7078176
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)[C@H](C)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C20H23NO4/c1-14-17-12-19(24-3)18(23-2)11-15(17)9-10-21(14)20(22)13-25-16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3/t14-/m0/s1
InChIKeyCLWHBIPNHCTOCA-AWEZNQCLSA-N
XLogP3.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (CID 7078176) is 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is COc1cc2c(cc1OC)[C@H](C)N(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The InChIKey is CLWHBIPNHCTOCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-17-12-19(24-3)18(23-2)11-15(17)9-10-21(14)20(22)13-25-16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone has a molecular weight of 341.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 7078176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).