4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one

C21H22N2O4S — CID 118022477

IUPAC4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3ccccc23)c(OCC2CC2)cn1
InChIInChI=1S/C21H22N2O4S/c1-3-28(25,26)20-10-17(19(11-22-20)27-13-14-8-9-14)18-12-23(2)21(24)16-7-5-4-6-15(16)18/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyKNLMDYNGVCCDSC-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.18
Rot. Bonds6

About 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one

4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one (PubChem CID 118022477) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one
PubChem CID118022477
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3ccccc23)c(OCC2CC2)cn1
InChIInChI=1S/C21H22N2O4S/c1-3-28(25,26)20-10-17(19(11-22-20)27-13-14-8-9-14)18-12-23(2)21(24)16-7-5-4-6-15(16)18/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyKNLMDYNGVCCDSC-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

7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one
CID 90156300
US10023592, Example 201
CID 118021471
US10023592, Example 203
CID 118022150
US10023592, Example 202
CID 118022951
US10023592, Example 322
CID 118021385
US10023592, Example 200
CID 118021412
US10023592, Example 206
CID 118021631
US10023592, Example 321
CID 118022014
US10023592, Example 199
CID 118022410
US10941160, Example 322
CID 123408824
US10941160, Example 206
CID 123653166
US10941160, Example 207
CID 153492727

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one (CID 118022477) is 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one is CCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3ccccc23)c(OCC2CC2)cn1.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The InChIKey is KNLMDYNGVCCDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-28(25,26)20-10-17(19(11-22-20)27-13-14-8-9-14)18-12-23(2)21(24)16-7-5-4-6-15(16)18/h4-7,10-12,14H,3,8-9,13H2,1-2H3.
What are the key properties of 4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one?
4-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-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-[5-(cyclopropylmethoxy)-2-ethylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118022477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).