6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid

C18H22BrN3O3 — CID 21283428

IUPAC6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid
SMILESCCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Br)cc12
InChIInChI=1S/C18H22BrN3O3/c1-3-7-22(8-4-2)16(23)11-21-17-13-9-12(19)5-6-15(13)20-10-14(17)18(24)25/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyMEULBQQJGIEOTG-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.76
Rot. Bonds8

About 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid

6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid (PubChem CID 21283428) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid
PubChem CID21283428
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid
SMILESCCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Br)cc12
InChIInChI=1S/C18H22BrN3O3/c1-3-7-22(8-4-2)16(23)11-21-17-13-9-12(19)5-6-15(13)20-10-14(17)18(24)25/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyMEULBQQJGIEOTG-UHFFFAOYSA-N
XLogP3.76
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid (CID 21283428) is 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid is CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid?
The InChIKey is MEULBQQJGIEOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-3-7-22(8-4-2)16(23)11-21-17-13-9-12(19)5-6-15(13)20-10-14(17)18(24)25/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,21)(H,24,25).
What are the key properties of 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid?
6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid has a molecular weight of 408.30 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 21283428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).