2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one

C22H21NO5S — CID 151631773

IUPAC2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C22H21NO5S/c1-23-13-20(17-5-3-4-6-18(17)22(23)25)19-12-16(29(2,26)27)9-10-21(19)28-15-8-7-14(24)11-15/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3
InChIKeyQQQZDWVYAJWUHJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.11
Rot. Bonds4

About 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one

2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one (PubChem CID 151631773) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one
PubChem CID151631773
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C22H21NO5S/c1-23-13-20(17-5-3-4-6-18(17)22(23)25)19-12-16(29(2,26)27)9-10-21(19)28-15-8-7-14(24)11-15/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3
InChIKeyQQQZDWVYAJWUHJ-UHFFFAOYSA-N
XLogP3.11
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one?
The IUPAC name of 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one (CID 151631773) is 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(=O)C2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one?
The InChIKey is QQQZDWVYAJWUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-23-13-20(17-5-3-4-6-18(17)22(23)25)19-12-16(29(2,26)27)9-10-21(19)28-15-8-7-14(24)11-15/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3.
What are the key properties of 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one?
2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one has a molecular weight of 411.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one is sourced from PubChem (CID 151631773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).