2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid

C22H29N5O7Si — CID 23004091

IUPAC2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)OCC[Si](C)(C)C)CC(C(=O)O)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H29N5O7Si/c1-15-18(22(30)34-11-12-35(2,3)4)13-19(21(28)29)20(14-33-10-9-24-25-23)26(15)16-5-7-17(8-6-16)27(31)32/h5-8H,9-14H2,1-4H3,(H,28,29)
InChIKeyDHUPFKVEBUJOQT-UHFFFAOYSA-N
MW503.59 g/mol
LogP4.63
Rot. Bonds12

About 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid

2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid (PubChem CID 23004091) has the molecular formula C22H29N5O7Si and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid
PubChem CID23004091
Molecular FormulaC22H29N5O7Si
Molecular Weight503.59 g/mol
Exact Mass503.18
IUPAC Name2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)OCC[Si](C)(C)C)CC(C(=O)O)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H29N5O7Si/c1-15-18(22(30)34-11-12-35(2,3)4)13-19(21(28)29)20(14-33-10-9-24-25-23)26(15)16-5-7-17(8-6-16)27(31)32/h5-8H,9-14H2,1-4H3,(H,28,29)
InChIKeyDHUPFKVEBUJOQT-UHFFFAOYSA-N
XLogP4.63
TPSA167.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 20068869
5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid
CID 21033093
5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 70416142
5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid
CID 18360780
3-O-ethyl 5-O-methyl 2-(2-ethoxy-2-oxoethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 22009032
5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004062
2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate
CID 23004063
6-(3-azidopropoxymethyl)-2-ethyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 23004081
5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004085
5-(2-cyanoethoxycarbonyl)-6-ethyl-2-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004104
5-(2-cyanoethoxycarbonyl)-2,6-diethyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004106
2-hexyl-5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004109

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid (CID 23004091) is 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid is CC1=C(C(=O)OCC[Si](C)(C)C)CC(C(=O)O)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is DHUPFKVEBUJOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O7Si/c1-15-18(22(30)34-11-12-35(2,3)4)13-19(21(28)29)20(14-33-10-9-24-25-23)26(15)16-5-7-17(8-6-16)27(31)32/h5-8H,9-14H2,1-4H3,(H,28,29).
What are the key properties of 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid?
2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 503.59 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 23004091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).