N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid

C21H26N4O5S — CID 68937391

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid
SMILESCCC(=O)O.O=c1[nH]c2ccc(S(=O)(=O)NC3CN4CCC3CC4)cc2c2cc[nH]c12
InChIInChI=1S/C18H20N4O3S.C3H6O2/c23-18-17-13(3-6-19-17)14-9-12(1-2-15(14)20-18)26(24,25)21-16-10-22-7-4-11(16)5-8-22;1-2-3(4)5/h1-3,6,9,11,16,19,21H,4-5,7-8,10H2,(H,20,23);2H2,1H3,(H,4,5)
InChIKeyJOXTVEOANSTEKP-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.86
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid (PubChem CID 68937391) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid
PubChem CID68937391
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid
SMILESCCC(=O)O.O=c1[nH]c2ccc(S(=O)(=O)NC3CN4CCC3CC4)cc2c2cc[nH]c12
InChIInChI=1S/C18H20N4O3S.C3H6O2/c23-18-17-13(3-6-19-17)14-9-12(1-2-15(14)20-18)26(24,25)21-16-10-22-7-4-11(16)5-8-22;1-2-3(4)5/h1-3,6,9,11,16,19,21H,4-5,7-8,10H2,(H,20,23);2H2,1H3,(H,4,5)
InChIKeyJOXTVEOANSTEKP-UHFFFAOYSA-N
XLogP1.86
TPSA135.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid (CID 68937391) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid is CCC(=O)O.O=c1[nH]c2ccc(S(=O)(=O)NC3CN4CCC3CC4)cc2c2cc[nH]c12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid?
The InChIKey is JOXTVEOANSTEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S.C3H6O2/c23-18-17-13(3-6-19-17)14-9-12(1-2-15(14)20-18)26(24,25)21-16-10-22-7-4-11(16)5-8-22;1-2-3(4)5/h1-3,6,9,11,16,19,21H,4-5,7-8,10H2,(H,20,23);2H2,1H3,(H,4,5).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid has a molecular weight of 446.53 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid is sourced from PubChem (CID 68937391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).