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

C28H30N4O5 — CID 168642386

IUPACdimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CC(C)OC(C)C3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H30N4O5/c1-17-15-31(16-18(2)37-17)20-10-12-21(13-11-20)32-25(28(34)36-4)24(27(33)35-3)23(22(14-29)26(32)30)19-8-6-5-7-9-19/h5-13,17-18,23H,15-16,30H2,1-4H3
InChIKeyPPLPZPBOIJYXPR-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.20
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642386) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642386
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CC(C)OC(C)C3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H30N4O5/c1-17-15-31(16-18(2)37-17)20-10-12-21(13-11-20)32-25(28(34)36-4)24(27(33)35-3)23(22(14-29)26(32)30)19-8-6-5-7-9-19/h5-13,17-18,23H,15-16,30H2,1-4H3
InChIKeyPPLPZPBOIJYXPR-UHFFFAOYSA-N
XLogP3.20
TPSA118.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643572
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643399
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
[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-5-cyano-4-phenyl-1-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642969
dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642557
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642386) is dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CC(C)OC(C)C3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is PPLPZPBOIJYXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-17-15-31(16-18(2)37-17)20-10-12-21(13-11-20)32-25(28(34)36-4)24(27(33)35-3)23(22(14-29)26(32)30)19-8-6-5-7-9-19/h5-13,17-18,23H,15-16,30H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 502.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).