5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C20H20N4O6 — CID 139642123

IUPAC5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O6/c1-3-30-20(27)18-14(10-23-9-8-21-11-23)22-12(2)16(19(25)26)17(18)13-6-4-5-7-15(13)24(28)29/h4-9,11,17,22H,3,10H2,1-2H3,(H,25,26)
InChIKeyCTANXNKSOQGKGT-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.35
Rot. Bonds7

About 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 139642123) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID139642123
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O6/c1-3-30-20(27)18-14(10-23-9-8-21-11-23)22-12(2)16(19(25)26)17(18)13-6-4-5-7-15(13)24(28)29/h4-9,11,17,22H,3,10H2,1-2H3,(H,25,26)
InChIKeyCTANXNKSOQGKGT-UHFFFAOYSA-N
XLogP2.35
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 139642123) is 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is CTANXNKSOQGKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-3-30-20(27)18-14(10-23-9-8-21-11-23)22-12(2)16(19(25)26)17(18)13-6-4-5-7-15(13)24(28)29/h4-9,11,17,22H,3,10H2,1-2H3,(H,25,26).
What are the key properties of 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 412.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-6-(imidazol-1-ylmethyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 139642123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).