4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

C25H29N3O4S — CID 123136801

IUPAC4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCCCOc1ccc(S(O)(O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C25H29N3O4S/c1-5-11-32-24-10-8-19(33(30,31)6-2)13-22(24)23-16-27(3)25(29)20-9-7-17(12-21(20)23)18-14-26-28(4)15-18/h7-10,12-16,30-31H,5-6,11H2,1-4H3
InChIKeyIDIIYXIJCLGNAK-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.52
Rot. Bonds7

About 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 123136801) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID123136801
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCCCOc1ccc(S(O)(O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C25H29N3O4S/c1-5-11-32-24-10-8-19(33(30,31)6-2)13-22(24)23-16-27(3)25(29)20-9-7-17(12-21(20)23)18-14-26-28(4)15-18/h7-10,12-16,30-31H,5-6,11H2,1-4H3
InChIKeyIDIIYXIJCLGNAK-UHFFFAOYSA-N
XLogP5.52
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 123136801) is 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is CCCOc1ccc(S(O)(O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is IDIIYXIJCLGNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-5-11-32-24-10-8-19(33(30,31)6-2)13-22(24)23-16-27(3)25(29)20-9-7-17(12-21(20)23)18-14-26-28(4)15-18/h7-10,12-16,30-31H,5-6,11H2,1-4H3.
What are the key properties of 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 467.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[ethyl(dihydroxy)-λ4-sulfanyl]-2-propoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 123136801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).