diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate

C24H23ClN4O7 — CID 139222661

IUPACdiethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)C(N)=C(C(N)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23ClN4O7/c1-3-35-23(31)18-17(13-6-5-7-16(12-13)29(33)34)19(22(27)30)21(26)28(20(18)24(32)36-4-2)15-10-8-14(25)9-11-15/h5-12,17H,3-4,26H2,1-2H3,(H2,27,30)
InChIKeyHLJNODQWGHGNHJ-UHFFFAOYSA-N
MW514.92 g/mol
LogP2.89
Rot. Bonds8

About diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate

diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate (PubChem CID 139222661) has the molecular formula C24H23ClN4O7 and a molecular weight of 514.92 g/mol. Its IUPAC name is diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate
PubChem CID139222661
Molecular FormulaC24H23ClN4O7
Molecular Weight514.92 g/mol
Exact Mass514.13
IUPAC Namediethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)C(N)=C(C(N)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23ClN4O7/c1-3-35-23(31)18-17(13-6-5-7-16(12-13)29(33)34)19(22(27)30)21(26)28(20(18)24(32)36-4-2)15-10-8-14(25)9-11-15/h5-12,17H,3-4,26H2,1-2H3,(H2,27,30)
InChIKeyHLJNODQWGHGNHJ-UHFFFAOYSA-N
XLogP2.89
TPSA168.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 52.89
H-Bond Donors ≤ 52
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

ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2224098
tetramethyl 1-(4-methoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3,5,6-tetracarboxylate
CID 53473535
ethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 10322052
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 95384590
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70100048
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516

Frequently Asked Questions

What is the IUPAC name of diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate (CID 139222661) is diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)C(N)=C(C(N)=O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate?
The InChIKey is HLJNODQWGHGNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O7/c1-3-35-23(31)18-17(13-6-5-7-16(12-13)29(33)34)19(22(27)30)21(26)28(20(18)24(32)36-4-2)15-10-8-14(25)9-11-15/h5-12,17H,3-4,26H2,1-2H3,(H2,27,30).
What are the key properties of diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate?
diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate has a molecular weight of 514.92 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 139222661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).