8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one

C23H26BrNO6S — CID 14887552

IUPAC8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one
SMILESCOc1cc(Br)c(CCN2Cc3c(cc(OC)c4c3OCO4)C(C)(SC)C2=O)cc1OC
InChIInChI=1S/C23H26BrNO6S/c1-23(32-5)15-9-19(29-4)21-20(30-12-31-21)14(15)11-25(22(23)26)7-6-13-8-17(27-2)18(28-3)10-16(13)24/h8-10H,6-7,11-12H2,1-5H3
InChIKeyFQIUCIXMZSAHMF-UHFFFAOYSA-N
MW524.43 g/mol
LogP4.37
Rot. Bonds7

About 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one

8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one (PubChem CID 14887552) has the molecular formula C23H26BrNO6S and a molecular weight of 524.43 g/mol. Its IUPAC name is 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one.

Molecular Properties

Compound Name8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one
PubChem CID14887552
Molecular FormulaC23H26BrNO6S
Molecular Weight524.43 g/mol
Exact Mass523.07
IUPAC Name8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one
SMILESCOc1cc(Br)c(CCN2Cc3c(cc(OC)c4c3OCO4)C(C)(SC)C2=O)cc1OC
InChIInChI=1S/C23H26BrNO6S/c1-23(32-5)15-9-19(29-4)21-20(30-12-31-21)14(15)11-25(22(23)26)7-6-13-8-17(27-2)18(28-3)10-16(13)24/h8-10H,6-7,11-12H2,1-5H3
InChIKeyFQIUCIXMZSAHMF-UHFFFAOYSA-N
XLogP4.37
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one?
The IUPAC name of 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one (CID 14887552) is 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one.
What is the SMILES notation for 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one?
The canonical SMILES for 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one is COc1cc(Br)c(CCN2Cc3c(cc(OC)c4c3OCO4)C(C)(SC)C2=O)cc1OC.
What is the InChIKey of 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one?
The InChIKey is FQIUCIXMZSAHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO6S/c1-23(32-5)15-9-19(29-4)21-20(30-12-31-21)14(15)11-25(22(23)26)7-6-13-8-17(27-2)18(28-3)10-16(13)24/h8-10H,6-7,11-12H2,1-5H3.
What are the key properties of 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one?
8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one has a molecular weight of 524.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxy-6-methyl-6-methylsulfanyl-9H-[1,3]dioxolo[4,5-h]isoquinolin-7-one is sourced from PubChem (CID 14887552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).