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

C27H28N4O6 — CID 168642398

IUPACdimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOCCNC(=O)c1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1C
InChIInChI=1S/C27H28N4O6/c1-16-18(25(32)30-13-14-35-2)11-8-12-20(16)31-23(27(34)37-4)22(26(33)36-3)21(19(15-28)24(31)29)17-9-6-5-7-10-17/h5-12,21H,13-14,29H2,1-4H3,(H,30,32)
InChIKeyFCWPMUPYLLGQIV-UHFFFAOYSA-N
MW504.54 g/mol
LogP2.27
Rot. Bonds8

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

dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642398) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642398
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOCCNC(=O)c1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1C
InChIInChI=1S/C27H28N4O6/c1-16-18(25(32)30-13-14-35-2)11-8-12-20(16)31-23(27(34)37-4)22(26(33)36-3)21(19(15-28)24(31)29)17-9-6-5-7-10-17/h5-12,21H,13-14,29H2,1-4H3,(H,30,32)
InChIKeyFCWPMUPYLLGQIV-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-[2-[2-(3,4-dimethylphenoxy)ethylcarbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643380
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641277
dimethyl 1-(3-acetamido-2,4-dimethylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642911
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-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644351
dimethyl 6-amino-5-cyano-1-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642329
dimethyl 6-amino-5-cyano-1-(3-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643983
dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642197
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642026

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642398) is dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COCCNC(=O)c1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1C.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is FCWPMUPYLLGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-16-18(25(32)30-13-14-35-2)11-8-12-20(16)31-23(27(34)37-4)22(26(33)36-3)21(19(15-28)24(31)29)17-9-6-5-7-10-17/h5-12,21H,13-14,29H2,1-4H3,(H,30,32).
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 504.54 g/mol, XLogP of 2.27, 8 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-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).