dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C22H18N4O7 — CID 168645826

IUPACdimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(O)cc2[N+](=O)[O-])C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H18N4O7/c1-32-21(28)18-17(12-6-4-3-5-7-12)14(11-23)20(24)25(19(18)22(29)33-2)15-9-8-13(27)10-16(15)26(30)31/h3-10,17,27H,24H2,1-2H3
InChIKeyHQBOQNNAOXWRNV-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.20
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645826) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645826
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Namedimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(O)cc2[N+](=O)[O-])C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H18N4O7/c1-32-21(28)18-17(12-6-4-3-5-7-12)14(11-23)20(24)25(19(18)22(29)33-2)15-9-8-13(27)10-16(15)26(30)31/h3-10,17,27H,24H2,1-2H3
InChIKeyHQBOQNNAOXWRNV-UHFFFAOYSA-N
XLogP2.20
TPSA169.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

dimethyl 6-amino-5-cyano-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644832
dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643241
dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642197
dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
dimethyl 6-amino-1-(5-carbamoyl-2-methyl-3-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642925
dimethyl 6-amino-5-cyano-1-(5-ethoxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641484
dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644204
dimethyl 6-amino-5-cyano-1-(4-iodo-3-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641584
dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642166
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid
CID 168641304
dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645116
dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643263

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645826) is dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(O)cc2[N+](=O)[O-])C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is HQBOQNNAOXWRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7/c1-32-21(28)18-17(12-6-4-3-5-7-12)14(11-23)20(24)25(19(18)22(29)33-2)15-9-8-13(27)10-16(15)26(30)31/h3-10,17,27H,24H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 450.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).