3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane

C26H34BrNO7 — CID 143955593

IUPAC3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane
SMILESCC.CC.COc1ccc2c(c1OC)C(=O)OC2C1c2c(c(Br)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C22H22BrNO7.2C2H6/c1-24-8-7-10-13(19(28-4)21-20(15(10)23)29-9-30-21)16(24)17-11-5-6-12(26-2)18(27-3)14(11)22(25)31-17;2*1-2/h5-6,16-17H,7-9H2,1-4H3;2*1-2H3
InChIKeyRLNOVRGGUITKPQ-UHFFFAOYSA-N
MW552.46 g/mol
LogP5.70
Rot. Bonds4

About 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane

3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane (PubChem CID 143955593) has the molecular formula C26H34BrNO7 and a molecular weight of 552.46 g/mol. Its IUPAC name is 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane.

Molecular Properties

Compound Name3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane
PubChem CID143955593
Molecular FormulaC26H34BrNO7
Molecular Weight552.46 g/mol
Exact Mass551.15
IUPAC Name3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane
SMILESCC.CC.COc1ccc2c(c1OC)C(=O)OC2C1c2c(c(Br)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C22H22BrNO7.2C2H6/c1-24-8-7-10-13(19(28-4)21-20(15(10)23)29-9-30-21)16(24)17-11-5-6-12(26-2)18(27-3)14(11)22(25)31-17;2*1-2/h5-6,16-17H,7-9H2,1-4H3;2*1-2H3
InChIKeyRLNOVRGGUITKPQ-UHFFFAOYSA-N
XLogP5.70
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane?
The IUPAC name of 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane (CID 143955593) is 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane.
What is the SMILES notation for 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane?
The canonical SMILES for 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane is CC.CC.COc1ccc2c(c1OC)C(=O)OC2C1c2c(c(Br)c3c(c2OC)OCO3)CCN1C.
What is the InChIKey of 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane?
The InChIKey is RLNOVRGGUITKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO7.2C2H6/c1-24-8-7-10-13(19(28-4)21-20(15(10)23)29-9-30-21)16(24)17-11-5-6-12(26-2)18(27-3)14(11)22(25)31-17;2*1-2/h5-6,16-17H,7-9H2,1-4H3;2*1-2H3.
What are the key properties of 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane?
3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane has a molecular weight of 552.46 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane is sourced from PubChem (CID 143955593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).