5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid

C22H20N2O6 — CID 88826547

IUPAC5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESC#CCCC#COC(=O)C1=C(C)N(C)C(C)=C(C(=O)O)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O6/c1-5-6-7-8-13-30-22(27)19-15(3)23(4)14(2)18(21(25)26)20(19)16-9-11-17(12-10-16)24(28)29/h1,9-12,20H,6-7H2,2-4H3,(H,25,26)
InChIKeyIGTAXDXMEWHULH-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.17
Rot. Bonds5

About 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid

5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 88826547) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID88826547
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESC#CCCC#COC(=O)C1=C(C)N(C)C(C)=C(C(=O)O)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O6/c1-5-6-7-8-13-30-22(27)19-15(3)23(4)14(2)18(21(25)26)20(19)16-9-11-17(12-10-16)24(28)29/h1,9-12,20H,6-7H2,2-4H3,(H,25,26)
InChIKeyIGTAXDXMEWHULH-UHFFFAOYSA-N
XLogP3.17
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-(4-nitrophenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylic acid
CID 70384390
propyl 3,4-dimethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863930
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
5-(2-ethoxyiminoethyl)-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 173399174
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 67944176
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
dipropyl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
CID 15170368
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23004128
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651

Frequently Asked Questions

What is the IUPAC name of 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 88826547) is 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is C#CCCC#COC(=O)C1=C(C)N(C)C(C)=C(C(=O)O)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is IGTAXDXMEWHULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-5-6-7-8-13-30-22(27)19-15(3)23(4)14(2)18(21(25)26)20(19)16-9-11-17(12-10-16)24(28)29/h1,9-12,20H,6-7H2,2-4H3,(H,25,26).
What are the key properties of 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid?
5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexa-1,5-diynoxycarbonyl-1,2,6-trimethyl-4-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 88826547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).