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

C23H18ClN3O5 — CID 168644691

IUPACdimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)Cl)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H18ClN3O5/c1-31-22(29)18-17(13-6-4-3-5-7-13)16(12-25)21(26)27(19(18)23(30)32-2)15-10-8-14(9-11-15)20(24)28/h3-11,17H,26H2,1-2H3
InChIKeyHBPVFRBYVZZFLU-UHFFFAOYSA-N
MW451.87 g/mol
LogP2.96
Rot. Bonds5

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

dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644691) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644691
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Namedimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)Cl)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H18ClN3O5/c1-31-22(29)18-17(13-6-4-3-5-7-13)16(12-25)21(26)27(19(18)23(30)32-2)15-10-8-14(9-11-15)20(24)28/h3-11,17H,26H2,1-2H3
InChIKeyHBPVFRBYVZZFLU-UHFFFAOYSA-N
XLogP2.96
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-[4-[benzoyl(methyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644459
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644691) is dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)Cl)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is HBPVFRBYVZZFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c1-31-22(29)18-17(13-6-4-3-5-7-13)16(12-25)21(26)27(19(18)23(30)32-2)15-10-8-14(9-11-15)20(24)28/h3-11,17H,26H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 451.87 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).