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

C28H30N4O5 — CID 168641969

IUPACdimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCCC(=O)Nc1ccc(C)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C28H30N4O5/c1-5-6-12-22(33)31-20-14-13-17(2)15-21(20)32-25(28(35)37-4)24(27(34)36-3)23(19(16-29)26(32)30)18-10-8-7-9-11-18/h7-11,13-15,23H,5-6,12,30H2,1-4H3,(H,31,33)
InChIKeyCZQGEUXUKUNTMW-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.02
Rot. Bonds8

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

dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641969) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641969
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Namedimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCCC(=O)Nc1ccc(C)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C28H30N4O5/c1-5-6-12-22(33)31-20-14-13-17(2)15-21(20)32-25(28(35)37-4)24(27(34)36-3)23(19(16-29)26(32)30)18-10-8-7-9-11-18/h7-11,13-15,23H,5-6,12,30H2,1-4H3,(H,31,33)
InChIKeyCZQGEUXUKUNTMW-UHFFFAOYSA-N
XLogP4.02
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641708
dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642356
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641963
dimethyl 6-amino-5-cyano-1-[2-(2,2-difluoroethoxy)-5-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644976
dimethyl 6-amino-5-cyano-1-[2-methyl-4-(propanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642095
dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643154
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644192
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642026
dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641277

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641969) is dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCCCC(=O)Nc1ccc(C)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is CZQGEUXUKUNTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-5-6-12-22(33)31-20-14-13-17(2)15-21(20)32-25(28(35)37-4)24(27(34)36-3)23(19(16-29)26(32)30)18-10-8-7-9-11-18/h7-11,13-15,23H,5-6,12,30H2,1-4H3,(H,31,33).
What are the key properties of dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 502.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).