3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid

C30H26N4O3 — CID 54761729

IUPAC3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid
SMILESCCn1nc(-c2cccc(-c3cccc(CCC(=O)O)c3)c2)cc(Nc2cccc3ncccc23)c1=O
InChIInChI=1S/C30H26N4O3/c1-2-34-30(37)28(32-26-13-5-12-25-24(26)11-6-16-31-25)19-27(33-34)23-10-4-9-22(18-23)21-8-3-7-20(17-21)14-15-29(35)36/h3-13,16-19,32H,2,14-15H2,1H3,(H,35,36)
InChIKeyLRODUKPEVKZRGS-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.91
Rot. Bonds8

About 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid

3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid (PubChem CID 54761729) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid
PubChem CID54761729
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid
SMILESCCn1nc(-c2cccc(-c3cccc(CCC(=O)O)c3)c2)cc(Nc2cccc3ncccc23)c1=O
InChIInChI=1S/C30H26N4O3/c1-2-34-30(37)28(32-26-13-5-12-25-24(26)11-6-16-31-25)19-27(33-34)23-10-4-9-22(18-23)21-8-3-7-20(17-21)14-15-29(35)36/h3-13,16-19,32H,2,14-15H2,1H3,(H,35,36)
InChIKeyLRODUKPEVKZRGS-UHFFFAOYSA-N
XLogP5.91
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid (CID 54761729) is 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid is CCn1nc(-c2cccc(-c3cccc(CCC(=O)O)c3)c2)cc(Nc2cccc3ncccc23)c1=O.
What is the InChIKey of 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid?
The InChIKey is LRODUKPEVKZRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-2-34-30(37)28(32-26-13-5-12-25-24(26)11-6-16-31-25)19-27(33-34)23-10-4-9-22(18-23)21-8-3-7-20(17-21)14-15-29(35)36/h3-13,16-19,32H,2,14-15H2,1H3,(H,35,36).
What are the key properties of 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid?
3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid has a molecular weight of 490.56 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 54761729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).