4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid

C20H24N4O5S — CID 68938256

IUPAC4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid
SMILESCNC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c4[nH]cc(CCCC(=O)O)c4c3c2)C1
InChIInChI=1S/C20H24N4O5S/c1-21-13-7-8-24(11-13)30(28,29)14-5-6-16-15(9-14)18-12(3-2-4-17(25)26)10-22-19(18)20(27)23-16/h5-6,9-10,13,21-22H,2-4,7-8,11H2,1H3,(H,23,27)(H,25,26)
InChIKeyWCCPSJIUDPJZRW-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.40
Rot. Bonds7

About 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid

4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid (PubChem CID 68938256) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid
PubChem CID68938256
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid
SMILESCNC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c4[nH]cc(CCCC(=O)O)c4c3c2)C1
InChIInChI=1S/C20H24N4O5S/c1-21-13-7-8-24(11-13)30(28,29)14-5-6-16-15(9-14)18-12(3-2-4-17(25)26)10-22-19(18)20(27)23-16/h5-6,9-10,13,21-22H,2-4,7-8,11H2,1H3,(H,23,27)(H,25,26)
InChIKeyWCCPSJIUDPJZRW-UHFFFAOYSA-N
XLogP1.40
TPSA135.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid?
The IUPAC name of 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid (CID 68938256) is 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid.
What is the SMILES notation for 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid?
The canonical SMILES for 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid is CNC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c4[nH]cc(CCCC(=O)O)c4c3c2)C1.
What is the InChIKey of 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid?
The InChIKey is WCCPSJIUDPJZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-21-13-7-8-24(11-13)30(28,29)14-5-6-16-15(9-14)18-12(3-2-4-17(25)26)10-22-19(18)20(27)23-16/h5-6,9-10,13,21-22H,2-4,7-8,11H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid?
4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid has a molecular weight of 432.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid is sourced from PubChem (CID 68938256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).