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

C20H20N2O4S — CID 118022014

IUPAC4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)cnc2OCC2CC2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O4S/c1-22-11-18(15-5-3-4-6-16(15)20(22)23)17-9-14(27(2,24)25)10-21-19(17)26-12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyXFUOFZXHZRUVGG-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.79
Rot. Bonds5

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

4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one (PubChem CID 118022014) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one
PubChem CID118022014
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)cnc2OCC2CC2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O4S/c1-22-11-18(15-5-3-4-6-16(15)20(22)23)17-9-14(27(2,24)25)10-21-19(17)26-12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyXFUOFZXHZRUVGG-UHFFFAOYSA-N
XLogP2.79
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10023592, Example 203
CID 118022150
US9663508, Example 838
CID 122422483
(4-((5-(Methylsulfonyl)-2-pyridinyl)oxy)phenyl)phenylmethanone
CID 511923
[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-Methylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511934
US10023592, Example 322
CID 118021385
US10023592, Example 200
CID 118021412
US10023592, Example 320
CID 118022091
US10023592, Example 207
CID 118022477
US10941160, Example 322
CID 123408824

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one (CID 118022014) is 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)cnc2OCC2CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one?
The InChIKey is XFUOFZXHZRUVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-22-11-18(15-5-3-4-6-16(15)20(22)23)17-9-14(27(2,24)25)10-21-19(17)26-12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one has a molecular weight of 384.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-3-pyridinyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118022014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).