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

C24H21N3O5 — CID 168645874

IUPACdimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(C)=O)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H21N3O5/c1-14(28)16-10-7-11-17(12-16)27-21(24(30)32-3)20(23(29)31-2)19(18(13-25)22(27)26)15-8-5-4-6-9-15/h4-12,19H,26H2,1-3H3
InChIKeyLVFXWZASONIJOC-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.79
Rot. Bonds5

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

dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645874) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645874
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Namedimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(C)=O)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H21N3O5/c1-14(28)16-10-7-11-17(12-16)27-21(24(30)32-3)20(23(29)31-2)19(18(13-25)22(27)26)15-8-5-4-6-9-15/h4-12,19H,26H2,1-3H3
InChIKeyLVFXWZASONIJOC-UHFFFAOYSA-N
XLogP2.79
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644225
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643368
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 168644495
dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641625
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-5-cyano-1-[3-(cyclopropanecarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641851
dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642138
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645874) is dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(C)=O)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is LVFXWZASONIJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14(28)16-10-7-11-17(12-16)27-21(24(30)32-3)20(23(29)31-2)19(18(13-25)22(27)26)15-8-5-4-6-9-15/h4-12,19H,26H2,1-3H3.
What are the key properties of dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 431.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).