4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid

C23H23N3O6 — CID 54588105

IUPAC4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)NC(=O)c3cccc4c3OCCO4)c2c(N)c1C(=O)O
InChIInChI=1S/C23H23N3O6/c1-12(25-22(27)14-5-3-8-17-21(14)31-10-9-30-17)11-32-16-7-4-6-15-19(16)20(24)18(23(28)29)13(2)26-15/h3-8,12H,9-11H2,1-2H3,(H2,24,26)(H,25,27)(H,28,29)
InChIKeyUYOOOZBWMJNNDW-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.79
Rot. Bonds6

About 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 54588105) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID54588105
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)NC(=O)c3cccc4c3OCCO4)c2c(N)c1C(=O)O
InChIInChI=1S/C23H23N3O6/c1-12(25-22(27)14-5-3-8-17-21(14)31-10-9-30-17)11-32-16-7-4-6-15-19(16)20(24)18(23(28)29)13(2)26-15/h3-8,12H,9-11H2,1-2H3,(H2,24,26)(H,25,27)(H,28,29)
InChIKeyUYOOOZBWMJNNDW-UHFFFAOYSA-N
XLogP2.79
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid (CID 54588105) is 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OCC(C)NC(=O)c3cccc4c3OCCO4)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is UYOOOZBWMJNNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-12(25-22(27)14-5-3-8-17-21(14)31-10-9-30-17)11-32-16-7-4-6-15-19(16)20(24)18(23(28)29)13(2)26-15/h3-8,12H,9-11H2,1-2H3,(H2,24,26)(H,25,27)(H,28,29).
What are the key properties of 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 54588105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).