[8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate

C18H22N4O6S — CID 68566420

IUPAC[8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)NCCCCN)cc3c12
InChIInChI=1S/C18H22N4O6S/c1-2-27-18(24)28-14-10-20-16-15(14)12-9-11(5-6-13(12)22-17(16)23)29(25,26)21-8-4-3-7-19/h5-6,9-10,20-21H,2-4,7-8,19H2,1H3,(H,22,23)
InChIKeyNOOXKHJVKSOIES-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.56
Rot. Bonds8

About [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate

[8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate (PubChem CID 68566420) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate
PubChem CID68566420
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name[8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)NCCCCN)cc3c12
InChIInChI=1S/C18H22N4O6S/c1-2-27-18(24)28-14-10-20-16-15(14)12-9-11(5-6-13(12)22-17(16)23)29(25,26)21-8-4-3-7-19/h5-6,9-10,20-21H,2-4,7-8,19H2,1H3,(H,22,23)
InChIKeyNOOXKHJVKSOIES-UHFFFAOYSA-N
XLogP1.56
TPSA156.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
CID 15604632
(8-benzylsulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate
CID 68569515
ethyl (4-oxo-8-phenyl-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) carbonate
CID 68567690
ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate
CID 68566106
ethyl (8-naphthalen-1-yl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) carbonate
CID 68572703
ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate
CID 68567296
[8-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] propyl carbonate
CID 68563491
ethyl 8-[(3-methoxyphenyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
CID 15604631
[8-[cyclopropyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate
CID 68562984
ethyl 4-oxo-8-pyrrolidin-1-ylsulfonyl-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
CID 15947289
ethyl 8-[(4-fluoro-2-methylphenyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
CID 15605565
ethyl 8-(naphthalen-2-ylsulfonylamino)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
CID 15605161

Frequently Asked Questions

What is the IUPAC name of [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate?
The IUPAC name of [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate (CID 68566420) is [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate.
What is the SMILES notation for [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate?
The canonical SMILES for [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate is CCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)NCCCCN)cc3c12.
What is the InChIKey of [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate?
The InChIKey is NOOXKHJVKSOIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-2-27-18(24)28-14-10-20-16-15(14)12-9-11(5-6-13(12)22-17(16)23)29(25,26)21-8-4-3-7-19/h5-6,9-10,20-21H,2-4,7-8,19H2,1H3,(H,22,23).
What are the key properties of [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate?
[8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate has a molecular weight of 422.46 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-aminobutylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] ethyl carbonate is sourced from PubChem (CID 68566420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).