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

C24H25N3O6 — CID 54588193

IUPAC4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid
SMILESCCC(COc1cccc2nc(C)c(C(=O)O)c(N)c12)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C24H25N3O6/c1-3-14(27-23(28)15-6-4-9-18-22(15)32-11-10-31-18)12-33-17-8-5-7-16-20(17)21(25)19(24(29)30)13(2)26-16/h4-9,14H,3,10-12H2,1-2H3,(H2,25,26)(H,27,28)(H,29,30)
InChIKeyPBYFZCXZGMUYEH-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.18
Rot. Bonds7

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

4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 54588193) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID54588193
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid
SMILESCCC(COc1cccc2nc(C)c(C(=O)O)c(N)c12)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C24H25N3O6/c1-3-14(27-23(28)15-6-4-9-18-22(15)32-11-10-31-18)12-33-17-8-5-7-16-20(17)21(25)19(24(29)30)13(2)26-16/h4-9,14H,3,10-12H2,1-2H3,(H2,25,26)(H,27,28)(H,29,30)
InChIKeyPBYFZCXZGMUYEH-UHFFFAOYSA-N
XLogP3.18
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.18
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)butoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid (CID 54588193) is 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid is CCC(COc1cccc2nc(C)c(C(=O)O)c(N)c12)NC(=O)c1cccc2c1OCCO2.
What is the InChIKey of 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is PBYFZCXZGMUYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-3-14(27-23(28)15-6-4-9-18-22(15)32-11-10-31-18)12-33-17-8-5-7-16-20(17)21(25)19(24(29)30)13(2)26-16/h4-9,14H,3,10-12H2,1-2H3,(H2,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)butoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 3.18, 7 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)butoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 54588193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).