3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid

C24H24N4O5 — CID 58486018

IUPAC3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
SMILESCN(C)CCCOc1ccc(-c2cccc(Cn3c(=O)oc4ccc(C(=O)O)cc43)c2)nn1
InChIInChI=1S/C24H24N4O5/c1-27(2)11-4-12-32-22-10-8-19(25-26-22)17-6-3-5-16(13-17)15-28-20-14-18(23(29)30)7-9-21(20)33-24(28)31/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,29,30)
InChIKeyUSHNLJHFVPIYMZ-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.13
Rot. Bonds9

About 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid

3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid (PubChem CID 58486018) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
PubChem CID58486018
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
SMILESCN(C)CCCOc1ccc(-c2cccc(Cn3c(=O)oc4ccc(C(=O)O)cc43)c2)nn1
InChIInChI=1S/C24H24N4O5/c1-27(2)11-4-12-32-22-10-8-19(25-26-22)17-6-3-5-16(13-17)15-28-20-14-18(23(29)30)7-9-21(20)33-24(28)31/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,29,30)
InChIKeyUSHNLJHFVPIYMZ-UHFFFAOYSA-N
XLogP3.13
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
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 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid (CID 58486018) is 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid is CN(C)CCCOc1ccc(-c2cccc(Cn3c(=O)oc4ccc(C(=O)O)cc43)c2)nn1.
What is the InChIKey of 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is USHNLJHFVPIYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-27(2)11-4-12-32-22-10-8-19(25-26-22)17-6-3-5-16(13-17)15-28-20-14-18(23(29)30)7-9-21(20)33-24(28)31/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,29,30).
What are the key properties of 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid?
3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]phenyl]methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 58486018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).