methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate

C23H24N2O5S — CID 139995847

IUPACmethyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N2CCCC2)c2ccccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H24N2O5S/c1-30-23(27)21-20(24-13-5-6-14-24)18-7-3-4-8-19(18)22(26)25(21)15-16-9-11-17(12-10-16)31(2,28)29/h3-4,7-12H,5-6,13-15H2,1-2H3
InChIKeyWEUQIFPPNYYVGV-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate

methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate (PubChem CID 139995847) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate
PubChem CID139995847
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Namemethyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N2CCCC2)c2ccccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H24N2O5S/c1-30-23(27)21-20(24-13-5-6-14-24)18-7-3-4-8-19(18)22(26)25(21)15-16-9-11-17(12-10-16)31(2,28)29/h3-4,7-12H,5-6,13-15H2,1-2H3
InChIKeyWEUQIFPPNYYVGV-UHFFFAOYSA-N
XLogP2.84
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid
CID 54681551
methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
CID 23906547
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid
CID 69156780
methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155704
methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate
CID 142908173
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
CID 69155574
methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate
CID 59846260
ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate
CID 69155524
9-[(4-methylsulfonylphenyl)methyl]carbazole-4-carboxamide
CID 174401073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate (CID 139995847) is methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate is COC(=O)c1c(N2CCCC2)c2ccccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate?
The InChIKey is WEUQIFPPNYYVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-30-23(27)21-20(24-13-5-6-14-24)18-7-3-4-8-19(18)22(26)25(21)15-16-9-11-17(12-10-16)31(2,28)29/h3-4,7-12H,5-6,13-15H2,1-2H3.
What are the key properties of methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate?
methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate is sourced from PubChem (CID 139995847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).