dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C25H19N5O6 — CID 168644204

IUPACdimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c3ccncc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H19N5O6/c1-35-24(31)21-20(14-6-4-3-5-7-14)16(12-26)23(27)29(22(21)25(32)36-2)18-8-9-19(30(33)34)15-10-11-28-13-17(15)18/h3-11,13,20H,27H2,1-2H3
InChIKeyPEBMGACSKGHZTI-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.04
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644204) has the molecular formula C25H19N5O6 and a molecular weight of 485.46 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644204
Molecular FormulaC25H19N5O6
Molecular Weight485.46 g/mol
Exact Mass485.13
IUPAC Namedimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c3ccncc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H19N5O6/c1-35-24(31)21-20(14-6-4-3-5-7-14)16(12-26)23(27)29(22(21)25(32)36-2)18-8-9-19(30(33)34)15-10-11-28-13-17(15)18/h3-11,13,20H,27H2,1-2H3
InChIKeyPEBMGACSKGHZTI-UHFFFAOYSA-N
XLogP3.04
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
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'}

Analyze dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
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-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
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-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643241
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-(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
dimethyl 6-amino-5-cyano-1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643964
dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643018
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644204) is dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c3ccncc23)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is PEBMGACSKGHZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O6/c1-35-24(31)21-20(14-6-4-3-5-7-14)16(12-26)23(27)29(22(21)25(32)36-2)18-8-9-19(30(33)34)15-10-11-28-13-17(15)18/h3-11,13,20H,27H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 485.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).