4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one

C21H24N2O4S — CID 123408824

IUPAC4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(O)(O)c1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H24N2O4S/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/h4-7,10-12,14,25-26H,3,8-9,13H2,1-2H3
InChIKeyOHYALSIXCRTINU-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.52
Rot. Bonds6

About 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one (PubChem CID 123408824) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one
PubChem CID123408824
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one
SMILESCCS(O)(O)c1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H24N2O4S/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/h4-7,10-12,14,25-26H,3,8-9,13H2,1-2H3
InChIKeyOHYALSIXCRTINU-UHFFFAOYSA-N
XLogP4.52
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one with MolForge

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Related Compounds

US10023592, Example 322
CID 118021385
US10023592, Example 200
CID 118021412
US10023592, Example 321
CID 118022014
US10023592, Example 320
CID 118022091
US10023592, Example 207
CID 118022477
US10941160, Example 206
CID 123653166
US10941160, Example 207
CID 153492727
4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 129239536
(2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 145326019
2-[4-[(5-Cyclohexylsulfonyl-2-pyridinyl)oxy]phenyl]benzaldehyde
CID 20232711
2-[4-[(5-Hexylsulfonyl-2-pyridinyl)oxy]phenyl]benzaldehyde
CID 20232713
2-[4-[(3-Ethylsulfonyl-2-pyridinyl)oxy]phenyl]benzaldehyde
CID 20232718

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one (CID 123408824) is 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-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-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one?
The InChIKey is OHYALSIXCRTINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/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/h4-7,10-12,14,25-26H,3,8-9,13H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one has a molecular weight of 400.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]-3-pyridinyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 123408824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).