2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid

C22H21N3O6 — CID 53369781

IUPAC2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NC(C(=O)O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C22H21N3O6/c1-30-17-10-8-15(12-18(17)31-2)16-9-11-20(27)25(24-16)13-19(26)23-21(22(28)29)14-6-4-3-5-7-14/h3-12,21H,13H2,1-2H3,(H,23,26)(H,28,29)
InChIKeyNCHXXNUOHUYZDK-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.87
Rot. Bonds8

About 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid

2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 53369781) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID53369781
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NC(C(=O)O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C22H21N3O6/c1-30-17-10-8-15(12-18(17)31-2)16-9-11-20(27)25(24-16)13-19(26)23-21(22(28)29)14-6-4-3-5-7-14/h3-12,21H,13H2,1-2H3,(H,23,26)(H,28,29)
InChIKeyNCHXXNUOHUYZDK-UHFFFAOYSA-N
XLogP1.87
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95394900
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53370931
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224542
N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376369
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-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376359
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 121050274
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7659969
N-benzyl-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 51048621
N-(5-acetamido-2-methoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050271
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51044533

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid (CID 53369781) is 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid is COc1ccc(-c2ccc(=O)n(CC(=O)NC(C(=O)O)c3ccccc3)n2)cc1OC.
What is the InChIKey of 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is NCHXXNUOHUYZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-30-17-10-8-15(12-18(17)31-2)16-9-11-20(27)25(24-16)13-19(26)23-21(22(28)29)14-6-4-3-5-7-14/h3-12,21H,13H2,1-2H3,(H,23,26)(H,28,29).
What are the key properties of 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid?
2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 423.43 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 53369781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).