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

C25H24ClNO3 — CID 46095757

IUPAC[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1Cl)N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C25H24ClNO3/c1-16-8-10-17(11-9-16)25(28)27-13-12-18-14-22(29-2)23(30-3)15-20(18)24(27)19-6-4-5-7-21(19)26/h4-11,14-15,24H,12-13H2,1-3H3
InChIKeyCYHSFTQBTYNOMG-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.45
Rot. Bonds4

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

[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (PubChem CID 46095757) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
PubChem CID46095757
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1Cl)N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C25H24ClNO3/c1-16-8-10-17(11-9-16)25(28)27-13-12-18-14-22(29-2)23(30-3)15-20(18)24(27)19-6-4-5-7-21(19)26/h4-11,14-15,24H,12-13H2,1-3H3
InChIKeyCYHSFTQBTYNOMG-UHFFFAOYSA-N
XLogP5.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
CID 92773137
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488
[6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945040
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbut-2-en-1-one
CID 46095711
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 46095805
1-[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 92770805
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (CID 46095757) is [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is COc1cc2c(cc1OC)C(c1ccccc1Cl)N(C(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The InChIKey is CYHSFTQBTYNOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-16-8-10-17(11-9-16)25(28)27-13-12-18-14-22(29-2)23(30-3)15-20(18)24(27)19-6-4-5-7-21(19)26/h4-11,14-15,24H,12-13H2,1-3H3.
What are the key properties of [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone has a molecular weight of 421.92 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 46095757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).