2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide

C21H23N5O5 — CID 121050261

IUPAC2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NCCCn3ncccc3=O)n2)cc1OC
InChIInChI=1S/C21H23N5O5/c1-30-17-8-6-15(13-18(17)31-2)16-7-9-21(29)26(24-16)14-19(27)22-10-4-12-25-20(28)5-3-11-23-25/h3,5-9,11,13H,4,10,12,14H2,1-2H3,(H,22,27)
InChIKeyZXISFDSVOPUEMO-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.69
Rot. Bonds9

About 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide

2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide (PubChem CID 121050261) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
PubChem CID121050261
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NCCCn3ncccc3=O)n2)cc1OC
InChIInChI=1S/C21H23N5O5/c1-30-17-8-6-15(13-18(17)31-2)16-7-9-21(29)26(24-16)14-19(27)22-10-4-12-25-20(28)5-3-11-23-25/h3,5-9,11,13H,4,10,12,14H2,1-2H3,(H,22,27)
InChIKeyZXISFDSVOPUEMO-UHFFFAOYSA-N
XLogP0.69
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-ethoxypropyl)acetamide
CID 3224540
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 121050192
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 121050274
2-(2-methoxy-4-methylphenoxy)-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
CID 30948572
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7660007
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 52899588
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224542
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51044533
1-(3,4-dimethoxyphenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948399
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(6-oxopyridazin-1-yl)ethyl]acetamide
CID 121051226
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 121033720

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide (CID 121050261) is 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide is COc1ccc(-c2ccc(=O)n(CC(=O)NCCCn3ncccc3=O)n2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide?
The InChIKey is ZXISFDSVOPUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-30-17-8-6-15(13-18(17)31-2)16-7-9-21(29)26(24-16)14-19(27)22-10-4-12-25-20(28)5-3-11-23-25/h3,5-9,11,13H,4,10,12,14H2,1-2H3,(H,22,27).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide?
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide has a molecular weight of 425.45 g/mol, XLogP of 0.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide is sourced from PubChem (CID 121050261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).