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

C20H20N2O4S — CID 118021412

IUPAC4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ncc2OCC2CC2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O4S/c1-22-11-17(14-5-3-4-6-15(14)20(22)23)16-9-19(27(2,24)25)21-10-18(16)26-12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyOGBOWHKTZCJVIN-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.79
Rot. Bonds5

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

4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one (PubChem CID 118021412) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one
PubChem CID118021412
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ncc2OCC2CC2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O4S/c1-22-11-17(14-5-3-4-6-15(14)20(22)23)16-9-19(27(2,24)25)21-10-18(16)26-12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyOGBOWHKTZCJVIN-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

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 206
CID 118021631
US10023592, Example 321
CID 118022014
US10023592, Example 199
CID 118022410
US10023592, Example 207
CID 118022477
US10941160, Example 322
CID 123408824
US10941160, Example 206
CID 123653166
US10174044, Example 59
CID 134520658

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one (CID 118021412) is 4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ncc2OCC2CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one?
The InChIKey is OGBOWHKTZCJVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-22-11-17(14-5-3-4-6-15(14)20(22)23)16-9-19(27(2,24)25)21-10-18(16)26-12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3.
What are the key properties of 4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one?
4-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-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-[5-(cyclopropylmethoxy)-2-methylsulfonyl-4-pyridinyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).