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

C22H22N4O8 — CID 67928326

IUPAC3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid
SMILESCCOC(=O)C1=C(Cc2ncc[nH]2)NC(C(=O)O)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O8/c1-3-33-21(29)17-14(11-15-23-8-9-24-15)25-19(20(27)28)18(22(30)34-4-2)16(17)12-6-5-7-13(10-12)26(31)32/h5-10,16,25H,3-4,11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyYSAFAPKBCHLXKV-UHFFFAOYSA-N
MW470.44 g/mol
LogP1.97
Rot. Bonds9

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

3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid (PubChem CID 67928326) has the molecular formula C22H22N4O8 and a molecular weight of 470.44 g/mol. Its IUPAC name is 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid
PubChem CID67928326
Molecular FormulaC22H22N4O8
Molecular Weight470.44 g/mol
Exact Mass470.14
IUPAC Name3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid
SMILESCCOC(=O)C1=C(Cc2ncc[nH]2)NC(C(=O)O)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O8/c1-3-33-21(29)17-14(11-15-23-8-9-24-15)25-19(20(27)28)18(22(30)34-4-2)16(17)12-6-5-7-13(10-12)26(31)32/h5-10,16,25H,3-4,11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyYSAFAPKBCHLXKV-UHFFFAOYSA-N
XLogP1.97
TPSA173.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
diethyl 2-methyl-4-(3-nitrophenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831129
5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67842742
3-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86747593
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
diethyl 2-(2-aminoethylsulfinylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831133
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid?
The IUPAC name of 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid (CID 67928326) is 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid.
What is the SMILES notation for 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid?
The canonical SMILES for 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid is CCOC(=O)C1=C(Cc2ncc[nH]2)NC(C(=O)O)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid?
The InChIKey is YSAFAPKBCHLXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O8/c1-3-33-21(29)17-14(11-15-23-8-9-24-15)25-19(20(27)28)18(22(30)34-4-2)16(17)12-6-5-7-13(10-12)26(31)32/h5-10,16,25H,3-4,11H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid?
3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid has a molecular weight of 470.44 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(ethoxycarbonyl)-6-(1H-imidazol-2-ylmethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylic acid is sourced from PubChem (CID 67928326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).