4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid

C25H20N2O7S — CID 91340049

IUPAC4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(=O)N(Cc4ccccc4)S(=O)(=O)O)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H20N2O7S/c28-23-21(12-16-6-8-18(9-7-16)25(30)31)14-20-13-19(10-11-22(20)26-23)24(29)27(35(32,33)34)15-17-4-2-1-3-5-17/h1-11,13-14H,12,15H2,(H,26,28)(H,30,31)(H,32,33,34)
InChIKeyAURADIQDLFQTGZ-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.26
Rot. Bonds7

About 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid

4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid (PubChem CID 91340049) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid
PubChem CID91340049
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(=O)N(Cc4ccccc4)S(=O)(=O)O)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H20N2O7S/c28-23-21(12-16-6-8-18(9-7-16)25(30)31)14-20-13-19(10-11-22(20)26-23)24(29)27(35(32,33)34)15-17-4-2-1-3-5-17/h1-11,13-14H,12,15H2,(H,26,28)(H,30,31)(H,32,33,34)
InChIKeyAURADIQDLFQTGZ-UHFFFAOYSA-N
XLogP3.26
TPSA144.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid
CID 90692460
2-(3-benzyl-2-oxo-1H-quinolin-6-yl)-N-propan-2-ylacetamide
CID 110675682
N-[(4-chlorophenyl)methyl]-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 3193943
N-benzyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 858516
3-ethyl-2-oxo-1H-quinoline-7-carboxylic acid
CID 59474824
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
N-benzyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide
CID 1459301
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459110
2-chloro-N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459108
N-benzyl-2-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 2038527
methyl 2-[(4-fluorophenyl)methyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 3183872
N-ethyl-2-methyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 941055

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid (CID 91340049) is 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2cc3cc(C(=O)N(Cc4ccccc4)S(=O)(=O)O)ccc3[nH]c2=O)cc1.
What is the InChIKey of 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The InChIKey is AURADIQDLFQTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S/c28-23-21(12-16-6-8-18(9-7-16)25(30)31)14-20-13-19(10-11-22(20)26-23)24(29)27(35(32,33)34)15-17-4-2-1-3-5-17/h1-11,13-14H,12,15H2,(H,26,28)(H,30,31)(H,32,33,34).
What are the key properties of 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid has a molecular weight of 492.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 91340049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).