4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid

C24H27N3O7 — CID 139421887

IUPAC4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)NC(=O)c3ccc(OCCCO)c(O)c3)c2c(N)c1C(=O)O
InChIInChI=1S/C24H27N3O7/c1-13(26-23(30)15-7-8-18(17(29)11-15)33-10-4-9-28)12-34-19-6-3-5-16-21(19)22(25)20(24(31)32)14(2)27-16/h3,5-8,11,13,28-29H,4,9-10,12H2,1-2H3,(H2,25,27)(H,26,30)(H,31,32)
InChIKeyXPRRYBQNEMHBFR-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.49
Rot. Bonds10

About 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 139421887) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID139421887
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)NC(=O)c3ccc(OCCCO)c(O)c3)c2c(N)c1C(=O)O
InChIInChI=1S/C24H27N3O7/c1-13(26-23(30)15-7-8-18(17(29)11-15)33-10-4-9-28)12-34-19-6-3-5-16-21(19)22(25)20(24(31)32)14(2)27-16/h3,5-8,11,13,28-29H,4,9-10,12H2,1-2H3,(H2,25,27)(H,26,30)(H,31,32)
InChIKeyXPRRYBQNEMHBFR-UHFFFAOYSA-N
XLogP2.49
TPSA164.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid (CID 139421887) is 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OCC(C)NC(=O)c3ccc(OCCCO)c(O)c3)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is XPRRYBQNEMHBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-13(26-23(30)15-7-8-18(17(29)11-15)33-10-4-9-28)12-34-19-6-3-5-16-21(19)22(25)20(24(31)32)14(2)27-16/h3,5-8,11,13,28-29H,4,9-10,12H2,1-2H3,(H2,25,27)(H,26,30)(H,31,32).
What are the key properties of 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 469.49 g/mol, XLogP of 2.49, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 139421887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).