4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one

C21H22N2O4S — CID 118021385

IUPAC4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H22N2O4S/c1-3-28(25,26)15-10-18(20(22-11-15)27-13-14-8-9-14)19-12-23(2)21(24)17-7-5-4-6-16(17)19/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyIQXPDLURJOKZQZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.18
Rot. Bonds6

About 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one (PubChem CID 118021385) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one
PubChem CID118021385
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H22N2O4S/c1-3-28(25,26)15-10-18(20(22-11-15)27-13-14-8-9-14)19-12-23(2)21(24)17-7-5-4-6-16(17)19/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyIQXPDLURJOKZQZ-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

Analyze 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10023592, Example 203
CID 118022150
US11059794, Example 6.34
CID 149209576
[4-[(5-Isopropylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511924
[4-[(5-Hexylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511927
[4-[(5-Ethylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511928
[4-[(3-Ethylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511935
US10023592, Example 200
CID 118021412
US10023592, Example 321
CID 118022014
US10023592, Example 320
CID 118022091
US10023592, Example 207
CID 118022477
US10941160, Example 322
CID 123408824
US11020381, Example 10
CID 137525654

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one (CID 118021385) is 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one is CCS(=O)(=O)c1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one?
The InChIKey is IQXPDLURJOKZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-28(25,26)15-10-18(20(22-11-15)27-13-14-8-9-14)19-12-23(2)21(24)17-7-5-4-6-16(17)19/h4-7,10-12,14H,3,8-9,13H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-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-[2-(cyclopropylmethoxy)-5-ethylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).