[5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate

C24H20N4O5 — CID 69142730

IUPAC[5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(OC(=O)O)c3ncccc23)c1=O
InChIInChI=1S/C24H20N4O5/c1-3-28-23(30)22(19(14(2)29)20(27-28)15-8-5-4-6-9-15)26-17-11-12-18(33-24(31)32)21-16(17)10-7-13-25-21/h4-13,26H,3H2,1-2H3,(H,31,32)
InChIKeyVYHYVFDWZWWTCD-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.48
Rot. Bonds6

About [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate

[5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate (PubChem CID 69142730) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate
PubChem CID69142730
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name[5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(OC(=O)O)c3ncccc23)c1=O
InChIInChI=1S/C24H20N4O5/c1-3-28-23(30)22(19(14(2)29)20(27-28)15-8-5-4-6-9-15)26-17-11-12-18(33-24(31)32)21-16(17)10-7-13-25-21/h4-13,26H,3H2,1-2H3,(H,31,32)
InChIKeyVYHYVFDWZWWTCD-UHFFFAOYSA-N
XLogP4.48
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-ethyl-6-phenyl-4-(quinolin-4-ylamino)pyridazin-3-one
CID 67109630
5-acetyl-2-ethyl-6-(4-methylphenyl)-4-(quinolin-5-ylamino)pyridazin-3-one
CID 67108642
5-acetyl-4-(2,6-difluoroanilino)-2-ethyl-6-phenylpyridazin-3-one
CID 69154568
[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(quinolin-5-ylamino)pyridazine-4-carboxylate
CID 11525687
5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one
CID 11726227
5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-2-carboxylic acid
CID 67108643
5-acetyl-2-ethyl-4-[(6-oxo-1H-pyridin-2-yl)amino]-6-phenylpyridazin-3-one
CID 68896107
[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate
CID 90690543
5-acetyl-4-(2-fluoroanilino)-2-(2-hydroxyethyl)-6-phenylpyridazin-3-one
CID 69154226
acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 11676167
propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 68897361
2-ethyl-3-oxo-5,6-diphenyl-N-quinolin-8-ylpyridazine-4-carboxamide
CID 108790850

Frequently Asked Questions

What is the IUPAC name of [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate?
The IUPAC name of [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate (CID 69142730) is [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate.
What is the SMILES notation for [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate?
The canonical SMILES for [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate is CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(OC(=O)O)c3ncccc23)c1=O.
What is the InChIKey of [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate?
The InChIKey is VYHYVFDWZWWTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-3-28-23(30)22(19(14(2)29)20(27-28)15-8-5-4-6-9-15)26-17-11-12-18(33-24(31)32)21-16(17)10-7-13-25-21/h4-13,26H,3H2,1-2H3,(H,31,32).
What are the key properties of [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate?
[5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate has a molecular weight of 444.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]quinolin-8-yl] hydrogen carbonate is sourced from PubChem (CID 69142730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).