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

C29H25N5O5 — CID 168643091

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NCc3cccnc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H25N5O5/c1-38-28(36)24-23(19-8-4-3-5-9-19)22(15-30)26(31)34(25(24)29(37)39-2)21-12-10-20(11-13-21)27(35)33-17-18-7-6-14-32-16-18/h3-14,16,23H,17,31H2,1-2H3,(H,33,35)
InChIKeyUCPIWUGTIOENBB-UHFFFAOYSA-N
MW523.55 g/mol
LogP2.91
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643091) has the molecular formula C29H25N5O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168643091
Molecular FormulaC29H25N5O5
Molecular Weight523.55 g/mol
Exact Mass523.19
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NCc3cccnc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H25N5O5/c1-38-28(36)24-23(19-8-4-3-5-9-19)22(15-30)26(31)34(25(24)29(37)39-2)21-12-10-20(11-13-21)27(35)33-17-18-7-6-14-32-16-18/h3-14,16,23H,17,31H2,1-2H3,(H,33,35)
InChIKeyUCPIWUGTIOENBB-UHFFFAOYSA-N
XLogP2.91
TPSA147.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642379
[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-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641721
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-1-[4-[benzyl(methyl)sulfamoyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644150
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168643091) is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NCc3cccnc3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is UCPIWUGTIOENBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O5/c1-38-28(36)24-23(19-8-4-3-5-9-19)22(15-30)26(31)34(25(24)29(37)39-2)21-12-10-20(11-13-21)27(35)33-17-18-7-6-14-32-16-18/h3-14,16,23H,17,31H2,1-2H3,(H,33,35).
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 523.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).