1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone

C20H19Cl2N3O3 — CID 171984075

IUPAC1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone
SMILESCOc1cc2c(cc1OC)C1N(CC2)C(C(C)=O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O3/c1-11(26)19-23-25(16-5-4-13(21)9-15(16)22)20-14-10-18(28-3)17(27-2)8-12(14)6-7-24(19)20/h4-5,8-10,20H,6-7H2,1-3H3
InChIKeyLGZPSASCEZRWFJ-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.29
Rot. Bonds4

About 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone

1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone (PubChem CID 171984075) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone
PubChem CID171984075
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone
SMILESCOc1cc2c(cc1OC)C1N(CC2)C(C(C)=O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O3/c1-11(26)19-23-25(16-5-4-13(21)9-15(16)22)20-14-10-18(28-3)17(27-2)8-12(14)6-7-24(19)20/h4-5,8-10,20H,6-7H2,1-3H3
InChIKeyLGZPSASCEZRWFJ-UHFFFAOYSA-N
XLogP4.29
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone 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

(10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 42545228
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
(E)-3-(1,3-benzodioxol-5-yl)-1-[8,9-dimethoxy-1-(4-methoxyphenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]prop-2-en-1-one
CID 166450393
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
(1S)-15-(2,5-dichlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1480608
2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711299
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3772024
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 143723671
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone (CID 171984075) is 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone is COc1cc2c(cc1OC)C1N(CC2)C(C(C)=O)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone?
The InChIKey is LGZPSASCEZRWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-11(26)19-23-25(16-5-4-13(21)9-15(16)22)20-14-10-18(28-3)17(27-2)8-12(14)6-7-24(19)20/h4-5,8-10,20H,6-7H2,1-3H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone?
1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone has a molecular weight of 420.30 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 171984075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).