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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).