2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one

C20H19N3O4S — CID 67909856

IUPAC2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1nc2cc3c(C)c(C)[nH]c(=O)c3cc2[nH]1
InChIInChI=1S/C20H19N3O4S/c1-10-11(2)21-20(24)15-9-17-16(8-14(10)15)22-19(23-17)13-6-5-12(28(4,25)26)7-18(13)27-3/h5-9H,1-4H3,(H,21,24)(H,22,23)
InChIKeyUURRKBWWVGCRFA-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.10
Rot. Bonds3

About 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one

2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 67909856) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID67909856
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1nc2cc3c(C)c(C)[nH]c(=O)c3cc2[nH]1
InChIInChI=1S/C20H19N3O4S/c1-10-11(2)21-20(24)15-9-17-16(8-14(10)15)22-19(23-17)13-6-5-12(28(4,25)26)7-18(13)27-3/h5-9H,1-4H3,(H,21,24)(H,22,23)
InChIKeyUURRKBWWVGCRFA-UHFFFAOYSA-N
XLogP3.10
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one?
The IUPAC name of 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 67909856) is 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one is COc1cc(S(C)(=O)=O)ccc1-c1nc2cc3c(C)c(C)[nH]c(=O)c3cc2[nH]1.
What is the InChIKey of 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is UURRKBWWVGCRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-10-11(2)21-20(24)15-9-17-16(8-14(10)15)22-19(23-17)13-6-5-12(28(4,25)26)7-18(13)27-3/h5-9H,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one?
2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 397.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylsulfonylphenyl)-7,8-dimethyl-3,6-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 67909856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).