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

C25H24ClNO3 — CID 46095805

IUPAC1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1Cl)N(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C25H24ClNO3/c1-29-22-15-18-12-13-27(24(28)14-17-8-4-3-5-9-17)25(20(18)16-23(22)30-2)19-10-6-7-11-21(19)26/h3-11,15-16,25H,12-14H2,1-2H3
InChIKeyHQDOHWCTZBMMEM-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.07
Rot. Bonds5

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

1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone (PubChem CID 46095805) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
PubChem CID46095805
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1Cl)N(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C25H24ClNO3/c1-29-22-15-18-12-13-27(24(28)14-17-8-4-3-5-9-17)25(20(18)16-23(22)30-2)19-10-6-7-11-21(19)26/h3-11,15-16,25H,12-14H2,1-2H3
InChIKeyHQDOHWCTZBMMEM-UHFFFAOYSA-N
XLogP5.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Related Compounds

1-[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 92770805
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbut-2-en-1-one
CID 46095711
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
CID 92773137
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757
2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 42905411
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
CID 92772307

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone?
The IUPAC name of 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone (CID 46095805) is 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone is COc1cc2c(cc1OC)C(c1ccccc1Cl)N(C(=O)Cc1ccccc1)CC2.
What is the InChIKey of 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone?
The InChIKey is HQDOHWCTZBMMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-29-22-15-18-12-13-27(24(28)14-17-8-4-3-5-9-17)25(20(18)16-23(22)30-2)19-10-6-7-11-21(19)26/h3-11,15-16,25H,12-14H2,1-2H3.
What are the key properties of 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone?
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone has a molecular weight of 421.92 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone is sourced from PubChem (CID 46095805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).