4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one

C20H21N3O4S — CID 118028159

IUPAC4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3ccccc23)c(OCC2CC2)nn1
InChIInChI=1S/C20H21N3O4S/c1-3-28(25,26)18-10-16(19(22-21-18)27-12-13-8-9-13)17-11-23(2)20(24)15-7-5-4-6-14(15)17/h4-7,10-11,13H,3,8-9,12H2,1-2H3
InChIKeyFVIVPUFWUKWSGB-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.58
Rot. Bonds6

About 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one

4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one (PubChem CID 118028159) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one
PubChem CID118028159
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3ccccc23)c(OCC2CC2)nn1
InChIInChI=1S/C20H21N3O4S/c1-3-28(25,26)18-10-16(19(22-21-18)27-12-13-8-9-13)17-11-23(2)20(24)15-7-5-4-6-14(15)17/h4-7,10-11,13H,3,8-9,12H2,1-2H3
InChIKeyFVIVPUFWUKWSGB-UHFFFAOYSA-N
XLogP2.58
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one (CID 118028159) is 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one is CCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3ccccc23)c(OCC2CC2)nn1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one?
The InChIKey is FVIVPUFWUKWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-28(25,26)18-10-16(19(22-21-18)27-12-13-8-9-13)17-11-23(2)20(24)15-7-5-4-6-14(15)17/h4-7,10-11,13H,3,8-9,12H2,1-2H3.
What are the key properties of 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one?
4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one has a molecular weight of 399.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-6-ethylsulfonylpyridazin-4-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118028159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).