1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid

C23H23N3O6S — CID 87586652

IUPAC1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)NC3CN(C=O)CC3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C23H23N3O6S/c1-15-10-16(19-4-2-3-5-21(19)24-15)13-32-17-6-8-18(9-7-17)33(30,31)25-22-12-26(14-27)11-20(22)23(28)29/h2-10,14,20,22,25H,11-13H2,1H3,(H,28,29)
InChIKeyRKAAEUQBAXJCCZ-UHFFFAOYSA-N
MW469.52 g/mol
LogP1.94
Rot. Bonds8

About 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid

1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid (PubChem CID 87586652) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
PubChem CID87586652
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)NC3CN(C=O)CC3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C23H23N3O6S/c1-15-10-16(19-4-2-3-5-21(19)24-15)13-32-17-6-8-18(9-7-17)33(30,31)25-22-12-26(14-27)11-20(22)23(28)29/h2-10,14,20,22,25H,11-13H2,1H3,(H,28,29)
InChIKeyRKAAEUQBAXJCCZ-UHFFFAOYSA-N
XLogP1.94
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid 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 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid (CID 87586652) is 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid is Cc1cc(COc2ccc(S(=O)(=O)NC3CN(C=O)CC3C(=O)O)cc2)c2ccccc2n1.
What is the InChIKey of 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?
The InChIKey is RKAAEUQBAXJCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-15-10-16(19-4-2-3-5-21(19)24-15)13-32-17-6-8-18(9-7-17)33(30,31)25-22-12-26(14-27)11-20(22)23(28)29/h2-10,14,20,22,25H,11-13H2,1H3,(H,28,29).
What are the key properties of 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?
1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87586652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).