3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

C22H20N4O6 — CID 3245113

IUPAC3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILESCOc1ccc(C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23)cc1OC
InChIInChI=1S/C22H20N4O6/c1-31-18-9-7-13(11-19(18)32-2)17(27)12-25-21(30)15(8-10-20(28)29)24-26-16-6-4-3-5-14(16)23-22(25)26/h3-7,9,11H,8,10,12H2,1-2H3,(H,28,29)
InChIKeyAEWZLQMPHQVZPN-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.96
Rot. Bonds8

About 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (PubChem CID 3245113) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
PubChem CID3245113
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
SMILESCOc1ccc(C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23)cc1OC
InChIInChI=1S/C22H20N4O6/c1-31-18-9-7-13(11-19(18)32-2)17(27)12-25-21(30)15(8-10-20(28)29)24-26-16-6-4-3-5-14(16)23-22(25)26/h3-7,9,11H,8,10,12H2,1-2H3,(H,28,29)
InChIKeyAEWZLQMPHQVZPN-UHFFFAOYSA-N
XLogP1.96
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (CID 3245113) is 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is COc1ccc(C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23)cc1OC.
What is the InChIKey of 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
The InChIKey is AEWZLQMPHQVZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-31-18-9-7-13(11-19(18)32-2)17(27)12-25-21(30)15(8-10-20(28)29)24-26-16-6-4-3-5-14(16)23-22(25)26/h3-7,9,11H,8,10,12H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?
3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid has a molecular weight of 436.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 3245113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).