1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C27H26N2O4S — CID 69448986

IUPAC1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(CC(=O)N1c3ccccc3Sc3ccc(C(C)=O)cc31)CC2
InChIInChI=1S/C27H26N2O4S/c1-17(30)18-8-9-26-22(12-18)29(21-6-4-5-7-25(21)34-26)27(31)16-28-11-10-19-13-23(32-2)24(33-3)14-20(19)15-28/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyZPJUCKDBUDYGPJ-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.09
Rot. Bonds5

About 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 69448986) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID69448986
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(CC(=O)N1c3ccccc3Sc3ccc(C(C)=O)cc31)CC2
InChIInChI=1S/C27H26N2O4S/c1-17(30)18-8-9-26-22(12-18)29(21-6-4-5-7-25(21)34-26)27(31)16-28-11-10-19-13-23(32-2)24(33-3)14-20(19)15-28/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyZPJUCKDBUDYGPJ-UHFFFAOYSA-N
XLogP5.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 69450799
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
2-(4-methylpiperazin-1-yl)-1-phenothiazin-10-ylethanone;hydrochloride
CID 2873620
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8786562
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060
methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
CID 8760683
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
propan-2-yl 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 60690207

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 69448986) is 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(CC(=O)N1c3ccccc3Sc3ccc(C(C)=O)cc31)CC2.
What is the InChIKey of 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ZPJUCKDBUDYGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-17(30)18-8-9-26-22(12-18)29(21-6-4-5-7-25(21)34-26)27(31)16-28-11-10-19-13-23(32-2)24(33-3)14-20(19)15-28/h4-9,12-14H,10-11,15-16H2,1-3H3.
What are the key properties of 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 474.58 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 69448986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).