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

C27H28N4O6 — CID 168641708

IUPACdimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCC(=O)Nc1ccc(OC)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C27H28N4O6/c1-5-9-21(32)30-19-13-12-17(35-2)14-20(19)31-24(27(34)37-4)23(26(33)36-3)22(18(15-28)25(31)29)16-10-7-6-8-11-16/h6-8,10-14,22H,5,9,29H2,1-4H3,(H,30,32)
InChIKeyOKKQMTMKCAVTAQ-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.33
Rot. Bonds8

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

dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641708) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641708
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Namedimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCC(=O)Nc1ccc(OC)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C27H28N4O6/c1-5-9-21(32)30-19-13-12-17(35-2)14-20(19)31-24(27(34)37-4)23(26(33)36-3)22(18(15-28)25(31)29)16-10-7-6-8-11-16/h6-8,10-14,22H,5,9,29H2,1-4H3,(H,30,32)
InChIKeyOKKQMTMKCAVTAQ-UHFFFAOYSA-N
XLogP3.33
TPSA143.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641969
dimethyl 6-amino-5-cyano-1-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
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-[2-methyl-4-(propanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642095
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-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644608
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-1-(2-carbamoyl-4,5-dimethoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644297
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-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641708) is dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCCC(=O)Nc1ccc(OC)cc1N1C(N)=C(C#N)C(c2ccccc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is OKKQMTMKCAVTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-5-9-21(32)30-19-13-12-17(35-2)14-20(19)31-24(27(34)37-4)23(26(33)36-3)22(18(15-28)25(31)29)16-10-7-6-8-11-16/h6-8,10-14,22H,5,9,29H2,1-4H3,(H,30,32).
What are the key properties of dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 504.54 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).