4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid

C22H23N3O6 — CID 54588194

IUPAC4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid
SMILESCCC(COc1cccc2nc(C)c(C(=O)O)c(N)c12)NC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C22H23N3O6/c1-3-13(25-21(28)12-7-14(26)9-15(27)8-12)10-31-17-6-4-5-16-19(17)20(23)18(22(29)30)11(2)24-16/h4-9,13,26-27H,3,10H2,1-2H3,(H2,23,24)(H,25,28)(H,29,30)
InChIKeyMGEZLACCVBVIHF-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.82
Rot. Bonds7

About 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 54588194) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID54588194
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid
SMILESCCC(COc1cccc2nc(C)c(C(=O)O)c(N)c12)NC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C22H23N3O6/c1-3-13(25-21(28)12-7-14(26)9-15(27)8-12)10-31-17-6-4-5-16-19(17)20(23)18(22(29)30)11(2)24-16/h4-9,13,26-27H,3,10H2,1-2H3,(H2,23,24)(H,25,28)(H,29,30)
InChIKeyMGEZLACCVBVIHF-UHFFFAOYSA-N
XLogP2.82
TPSA155.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-[2-[(3-hydroxybenzoyl)amino]propoxy]-2-methylquinoline-3-carboxylic acid
CID 54588550
N-[(2S)-1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxybenzamide
CID 58460428
4-amino-2-methyl-5-(2-propylpentoxy)quinoline-3-carboxylic acid
CID 71815973
4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
CID 139421887
4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
CID 66746126
4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid
CID 139421852
4-amino-5-methoxy-2-methylquinoline-3-carboxylic acid
CID 54588453
4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid
CID 54588745
4-amino-2-methyl-5-[2-methyl-2-(pyridine-4-carbonylamino)propoxy]quinoline-3-carboxylic acid
CID 56833144
4-amino-5-[2-[(3-ethoxy-5-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
CID 90070163
4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid
CID 54588105
4-amino-2-methyl-5-[2-methyl-2-(2-methylpropanoylamino)propoxy]quinoline-3-carboxylic acid
CID 66745721

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid (CID 54588194) is 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid is CCC(COc1cccc2nc(C)c(C(=O)O)c(N)c12)NC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is MGEZLACCVBVIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-3-13(25-21(28)12-7-14(26)9-15(27)8-12)10-31-17-6-4-5-16-19(17)20(23)18(22(29)30)11(2)24-16/h4-9,13,26-27H,3,10H2,1-2H3,(H2,23,24)(H,25,28)(H,29,30).
What are the key properties of 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 54588194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).