1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone

C20H21NO4 — CID 110727547

IUPAC1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCc2cc3c(cc2C1C)OCO3
InChIInChI=1S/C20H21NO4/c1-13-5-3-4-6-17(13)23-11-20(22)21-8-7-15-9-18-19(25-12-24-18)10-16(15)14(21)2/h3-6,9-10,14H,7-8,11-12H2,1-2H3
InChIKeyLTXODKRQVDNQOG-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.25
Rot. Bonds3

About 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone

1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone (PubChem CID 110727547) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone
PubChem CID110727547
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCc2cc3c(cc2C1C)OCO3
InChIInChI=1S/C20H21NO4/c1-13-5-3-4-6-17(13)23-11-20(22)21-8-7-15-9-18-19(25-12-24-18)10-16(15)14(21)2/h3-6,9-10,14H,7-8,11-12H2,1-2H3
InChIKeyLTXODKRQVDNQOG-UHFFFAOYSA-N
XLogP3.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone with MolForge

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Related Compounds

1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone
CID 110727478
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110727497
3-methyl-4-[2-(2-methylphenoxy)acetyl]piperazine-2,6-dione
CID 66061538
2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86954610
2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 79364360
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121153344
[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone
CID 71746401
2-(2-methylphenoxy)-1-(2-methyl-5-phenyl-1,3-oxazolidin-3-yl)ethanone
CID 110740563
2-(4-chloro-2-methylphenoxy)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 8948904
N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44962346
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone (CID 110727547) is 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCc2cc3c(cc2C1C)OCO3.
What is the InChIKey of 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone?
The InChIKey is LTXODKRQVDNQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-5-3-4-6-17(13)23-11-20(22)21-8-7-15-9-18-19(25-12-24-18)10-16(15)14(21)2/h3-6,9-10,14H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone?
1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone has a molecular weight of 339.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 110727547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).