4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one

C21H22N2O4S — CID 118021631

IUPAC4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)n1
InChIInChI=1S/C21H22N2O4S/c1-3-28(25,26)19-11-10-18(27-13-14-8-9-14)20(22-19)17-12-23(2)21(24)16-7-5-4-6-15(16)17/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyHMIUAFOHMMEPRA-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.18
Rot. Bonds6

About 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one

4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one (PubChem CID 118021631) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one
PubChem CID118021631
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)n1
InChIInChI=1S/C21H22N2O4S/c1-3-28(25,26)19-11-10-18(27-13-14-8-9-14)20(22-19)17-12-23(2)21(24)16-7-5-4-6-15(16)17/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyHMIUAFOHMMEPRA-UHFFFAOYSA-N
XLogP3.18
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10023592, Example 201
CID 118021471
US10023592, Example 203
CID 118022150
US10023592, Example 202
CID 118022951
US10023592, Example 200
CID 118021412
US10023592, Example 259
CID 118021483
US10023592, Example 199
CID 118022410
US10023592, Example 207
CID 118022477
US10941160, Example 206
CID 123653166
US10941160, Example 207
CID 153492727
4-[5-(Cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
CID 118074152
4-[3-(Cyclopropylmethoxy)-6-methylsulfanyl-2-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one
CID 134310786
4-[5-(Cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-7-fluoro-2-methylisoquinolin-1-one
CID 134310793

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one (CID 118021631) is 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one is CCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)n1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one?
The InChIKey is HMIUAFOHMMEPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-28(25,26)19-11-10-18(27-13-14-8-9-14)20(22-19)17-12-23(2)21(24)16-7-5-4-6-15(16)17/h4-7,10-12,14H,3,8-9,13H2,1-2H3.
What are the key properties of 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one?
4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one has a molecular weight of 398.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-6-ethylsulfonyl-2-pyridinyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).