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

C20H21NO4 — CID 110727590

IUPAC2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
SMILESCOc1ccc(CC(=O)N2Cc3cc4c(cc3CC2C)OCO4)cc1
InChIInChI=1S/C20H21NO4/c1-13-7-15-9-18-19(25-12-24-18)10-16(15)11-21(13)20(22)8-14-3-5-17(23-2)6-4-14/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyJVDSXUDCUDKGIF-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.94
Rot. Bonds3

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

2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone (PubChem CID 110727590) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
PubChem CID110727590
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
SMILESCOc1ccc(CC(=O)N2Cc3cc4c(cc3CC2C)OCO4)cc1
InChIInChI=1S/C20H21NO4/c1-13-7-15-9-18-19(25-12-24-18)10-16(15)11-21(13)20(22)8-14-3-5-17(23-2)6-4-14/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyJVDSXUDCUDKGIF-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727603
3,3-dimethyl-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-1-one
CID 110727602
(13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
CID 132918066
2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110647096
1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110635928
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727575
(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727582
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110635946
1-(3,5-dimethylmorpholin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 110292319
6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 15690617

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone (CID 110727590) is 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone is COc1ccc(CC(=O)N2Cc3cc4c(cc3CC2C)OCO4)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone?
The InChIKey is JVDSXUDCUDKGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-7-15-9-18-19(25-12-24-18)10-16(15)11-21(13)20(22)8-14-3-5-17(23-2)6-4-14/h3-6,9-10,13H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone?
2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone has a molecular weight of 339.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone is sourced from PubChem (CID 110727590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).