4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid

C22H27N3O7S — CID 68934463

IUPAC4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid
SMILESCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCCC(=O)O)c3c2c1
InChIInChI=1S/C22H27N3O7S/c1-22(2,3)32-18(28)12-25(4)33(30,31)14-8-9-16-15(10-14)19-13(6-5-7-17(26)27)11-23-20(19)21(29)24-16/h8-11,23H,5-7,12H2,1-4H3,(H,24,29)(H,26,27)
InChIKeyWADPCTDQLGEUEM-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.38
Rot. Bonds8

About 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid

4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid (PubChem CID 68934463) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid
PubChem CID68934463
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid
SMILESCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCCC(=O)O)c3c2c1
InChIInChI=1S/C22H27N3O7S/c1-22(2,3)32-18(28)12-25(4)33(30,31)14-8-9-16-15(10-14)19-13(6-5-7-17(26)27)11-23-20(19)21(29)24-16/h8-11,23H,5-7,12H2,1-4H3,(H,24,29)(H,26,27)
InChIKeyWADPCTDQLGEUEM-UHFFFAOYSA-N
XLogP2.38
TPSA149.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid?
The IUPAC name of 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid (CID 68934463) is 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid.
What is the SMILES notation for 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid?
The canonical SMILES for 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid is CN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCCC(=O)O)c3c2c1.
What is the InChIKey of 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid?
The InChIKey is WADPCTDQLGEUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-22(2,3)32-18(28)12-25(4)33(30,31)14-8-9-16-15(10-14)19-13(6-5-7-17(26)27)11-23-20(19)21(29)24-16/h8-11,23H,5-7,12H2,1-4H3,(H,24,29)(H,26,27).
What are the key properties of 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid?
4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid has a molecular weight of 477.54 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid is sourced from PubChem (CID 68934463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).