4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one

C25H28N2O5S — CID 167498518

IUPAC4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCCC(S(C)(=O)=O)C3)ccc12
InChIInChI=1S/C25H28N2O5S/c1-16-7-4-5-9-20(16)23-14-26-24(28)22-13-18(10-11-21(22)23)32-17(2)25(29)27-12-6-8-19(15-27)33(3,30)31/h4-5,7,9-11,13-14,17,19H,6,8,12,15H2,1-3H3,(H,26,28)
InChIKeyXABGPAASSPDGOI-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.31
Rot. Bonds5

About 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one

4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one (PubChem CID 167498518) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
PubChem CID167498518
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCCC(S(C)(=O)=O)C3)ccc12
InChIInChI=1S/C25H28N2O5S/c1-16-7-4-5-9-20(16)23-14-26-24(28)22-13-18(10-11-21(22)23)32-17(2)25(29)27-12-6-8-19(15-27)33(3,30)31/h4-5,7,9-11,13-14,17,19H,6,8,12,15H2,1-3H3,(H,26,28)
InChIKeyXABGPAASSPDGOI-UHFFFAOYSA-N
XLogP3.31
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
CID 167498419
(2S)-4-[2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-2-carboxylic acid
CID 167498651
(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
CID 167498218
(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid
CID 167498401
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498245
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one
CID 167498254
2-[(3R)-1-[2-[2-methyl-4-(2-methylphenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 155127350
1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498243
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
CID 167498156

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one (CID 167498518) is 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one is Cc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCCC(S(C)(=O)=O)C3)ccc12.
What is the InChIKey of 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is XABGPAASSPDGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-16-7-4-5-9-20(16)23-14-26-24(28)22-13-18(10-11-21(22)23)32-17(2)25(29)27-12-6-8-19(15-27)33(3,30)31/h4-5,7,9-11,13-14,17,19H,6,8,12,15H2,1-3H3,(H,26,28).
What are the key properties of 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 468.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 167498518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).