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

C18H24BrN3O4 — CID 21283427

IUPAC6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate
SMILESCCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Br)cc12.O
InChIInChI=1S/C18H22BrN3O3.H2O/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);1H2
InChIKeyLKLHZUXMCYNCBW-UHFFFAOYSA-N
MW426.31 g/mol
LogP2.93
Rot. Bonds8

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

6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate (PubChem CID 21283427) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate.

Molecular Properties

Compound Name6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate
PubChem CID21283427
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC Name6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate
SMILESCCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Br)cc12.O
InChIInChI=1S/C18H22BrN3O3.H2O/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);1H2
InChIKeyLKLHZUXMCYNCBW-UHFFFAOYSA-N
XLogP2.93
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.93
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;hydrate?
The IUPAC name of 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate (CID 21283427) is 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate.
What is the SMILES notation for 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate?
The canonical SMILES for 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate is CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Br)cc12.O.
What is the InChIKey of 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate?
The InChIKey is LKLHZUXMCYNCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3.H2O/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);1H2.
What are the key properties of 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate?
6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylic acid;hydrate has a molecular weight of 426.31 g/mol, XLogP of 2.93, 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;hydrate is sourced from PubChem (CID 21283427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).