6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid

C22H27N5O7 — CID 23004153

IUPAC6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCC1=C(C(=O)O)CC(C(=O)OC(C)(C)C)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27N5O7/c1-5-18-16(20(28)29)12-17(21(30)34-22(2,3)4)19(13-33-11-10-24-25-23)26(18)14-6-8-15(9-7-14)27(31)32/h6-9H,5,10-13H2,1-4H3,(H,28,29)
InChIKeyKVPQOGVGCXFTCX-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.48
Rot. Bonds10

About 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid

6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 23004153) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID23004153
Molecular FormulaC22H27N5O7
Molecular Weight473.49 g/mol
Exact Mass473.19
IUPAC Name6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCCC1=C(C(=O)O)CC(C(=O)OC(C)(C)C)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27N5O7/c1-5-18-16(20(28)29)12-17(21(30)34-22(2,3)4)19(13-33-11-10-24-25-23)26(18)14-6-8-15(9-7-14)27(31)32/h6-9H,5,10-13H2,1-4H3,(H,28,29)
InChIKeyKVPQOGVGCXFTCX-UHFFFAOYSA-N
XLogP4.48
TPSA167.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.48
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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4'-[[2-(Methacryloyloxy)-1-hydroxymethyl-ethyl]-methylamino]-4-nitroazobenzene
CID 129773630
5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid
CID 23004046
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
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 23325418
5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 70416142
dimethyl 2,6-dimethyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 140983490
5-(2-Aminoethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;nitrobenzene
CID 141840811
2-[N-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 144034359
2-[N-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
CID 144034378
1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
CID 168867153

Frequently Asked Questions

What is the IUPAC name of 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 23004153) is 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is CCC1=C(C(=O)O)CC(C(=O)OC(C)(C)C)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is KVPQOGVGCXFTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O7/c1-5-18-16(20(28)29)12-17(21(30)34-22(2,3)4)19(13-33-11-10-24-25-23)26(18)14-6-8-15(9-7-14)27(31)32/h6-9H,5,10-13H2,1-4H3,(H,28,29).
What are the key properties of 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 473.49 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 23004153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).