dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C26H25N3O5 — CID 168642138

IUPACdimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESC=C(C)COc1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C26H25N3O5/c1-16(2)15-34-19-12-8-11-18(13-19)29-23(26(31)33-4)22(25(30)32-3)21(20(14-27)24(29)28)17-9-6-5-7-10-17/h5-13,21H,1,15,28H2,2-4H3
InChIKeyOZFCADBORWORCU-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.54
Rot. Bonds7

About dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642138) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642138
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESC=C(C)COc1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C26H25N3O5/c1-16(2)15-34-19-12-8-11-18(13-19)29-23(26(31)33-4)22(25(30)32-3)21(20(14-27)24(29)28)17-9-6-5-7-10-17/h5-13,21H,1,15,28H2,2-4H3
InChIKeyOZFCADBORWORCU-UHFFFAOYSA-N
XLogP3.54
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644225
dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642137
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643120
dimethyl 6-amino-5-cyano-1-[4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641735
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642138) is dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is C=C(C)COc1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is OZFCADBORWORCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16(2)15-34-19-12-8-11-18(13-19)29-23(26(31)33-4)22(25(30)32-3)21(20(14-27)24(29)28)17-9-6-5-7-10-17/h5-13,21H,1,15,28H2,2-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 459.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).