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

C21H21NO6 — CID 3821454

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
SMILESCOc1c2c(cc3c1C(CC(=O)c1ccc4c(c1)OCO4)N(C)CC3)OCO2
InChIInChI=1S/C21H21NO6/c1-22-6-5-13-8-18-20(28-11-27-18)21(24-2)19(13)14(22)9-15(23)12-3-4-16-17(7-12)26-10-25-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3
InChIKeyHQGZMLYGHCXFEG-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.95
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone (PubChem CID 3821454) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
PubChem CID3821454
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
SMILESCOc1c2c(cc3c1C(CC(=O)c1ccc4c(c1)OCO4)N(C)CC3)OCO2
InChIInChI=1S/C21H21NO6/c1-22-6-5-13-8-18-20(28-11-27-18)21(24-2)19(13)14(22)9-15(23)12-3-4-16-17(7-12)26-10-25-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3
InChIKeyHQGZMLYGHCXFEG-UHFFFAOYSA-N
XLogP2.95
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
CID 51568046
N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide
CID 163176210
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 125428739
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide
CID 52993880
1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3334786
6-hydroxy-5-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3567140
(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine
CID 99086485
(1S)-1-(1,3-benzodioxol-5-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 7078658
N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3751703

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone (CID 3821454) is 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone is COc1c2c(cc3c1C(CC(=O)c1ccc4c(c1)OCO4)N(C)CC3)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone?
The InChIKey is HQGZMLYGHCXFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-22-6-5-13-8-18-20(28-11-27-18)21(24-2)19(13)14(22)9-15(23)12-3-4-16-17(7-12)26-10-25-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone has a molecular weight of 383.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone is sourced from PubChem (CID 3821454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).