2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate

C22H24N6O6 — CID 23004063

IUPAC2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate
SMILESCC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(COCCCN=[N+]=[N-])=C(C(=O)OCCC#N)C1
InChIInChI=1S/C22H24N6O6/c1-15-19(16(2)29)13-20(22(30)34-12-3-9-23)21(14-33-11-4-10-25-26-24)27(15)17-5-7-18(8-6-17)28(31)32/h5-8H,3-4,10-14H2,1-2H3
InChIKeyNRAHNUPDLAFDRU-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.10
Rot. Bonds12

About 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate

2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate (PubChem CID 23004063) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate
PubChem CID23004063
Molecular FormulaC22H24N6O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate
SMILESCC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(COCCCN=[N+]=[N-])=C(C(=O)OCCC#N)C1
InChIInChI=1S/C22H24N6O6/c1-15-19(16(2)29)13-20(22(30)34-12-3-9-23)21(14-33-11-4-10-25-26-24)27(15)17-5-7-18(8-6-17)28(31)32/h5-8H,3-4,10-14H2,1-2H3
InChIKeyNRAHNUPDLAFDRU-UHFFFAOYSA-N
XLogP4.10
TPSA171.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid
CID 23004046
2-cyanoethyl 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004050
2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004177
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
Triethyl 1-(4-nitrophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175195848
5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004062
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
2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-5-(2-trimethylsilylethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 23004091
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
3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 23004122

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate (CID 23004063) is 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate is CC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(COCCCN=[N+]=[N-])=C(C(=O)OCCC#N)C1.
What is the InChIKey of 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate?
The InChIKey is NRAHNUPDLAFDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6/c1-15-19(16(2)29)13-20(22(30)34-12-3-9-23)21(14-33-11-4-10-25-26-24)27(15)17-5-7-18(8-6-17)28(31)32/h5-8H,3-4,10-14H2,1-2H3.
What are the key properties of 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate?
2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 23004063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).