4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

C26H27N3O4S — CID 118021876

IUPAC4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C26H27N3O4S/c1-4-34(31,32)20-8-10-25(33-16-17-5-6-17)23(12-20)24-15-28(2)26(30)21-9-7-18(11-22(21)24)19-13-27-29(3)14-19/h7-15,17H,4-6,16H2,1-3H3
InChIKeyQHKHLDDJBIOAIQ-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.19
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 118021876) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID118021876
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C26H27N3O4S/c1-4-34(31,32)20-8-10-25(33-16-17-5-6-17)23(12-20)24-15-28(2)26(30)21-9-7-18(11-22(21)24)19-13-27-29(3)14-19/h7-15,17H,4-6,16H2,1-3H3
InChIKeyQHKHLDDJBIOAIQ-UHFFFAOYSA-N
XLogP4.19
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 118021876) is 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is CCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is QHKHLDDJBIOAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-34(31,32)20-8-10-25(33-16-17-5-6-17)23(12-20)24-15-28(2)26(30)21-9-7-18(11-22(21)24)19-13-27-29(3)14-19/h7-15,17H,4-6,16H2,1-3H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 477.59 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 118021876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).