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

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

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Related Compounds

2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetic acid
CID 54759364
N-cyclopropyl-3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzamide
CID 54760853
1-N,3-N-dicyclopropyl-5-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxamide
CID 54759928
methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate
CID 70053668
3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 54760855
3-[3-[1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazin-3-yl]phenyl]benzamide
CID 54760472
[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(quinolin-5-ylamino)pyridazine-4-carboxylate
CID 11525687
5-acetyl-2-ethyl-6-(4-methylphenyl)-4-(quinolin-5-ylamino)pyridazin-3-one
CID 67108642
6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one
CID 70053504
5-acetyl-2-ethyl-6-phenyl-4-(quinolin-4-ylamino)pyridazin-3-one
CID 67109630
3-(3-fluorophenyl)-N-quinolin-5-ylpropanamide
CID 34382272
3-quinolin-5-ylpropanoic acid
CID 81224223

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).