dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C28H30N4O4 — CID 168641963

IUPACdimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2N2CCCCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H30N4O4/c1-18-12-13-21(31-14-8-5-9-15-31)22(16-18)32-25(28(34)36-3)24(27(33)35-2)23(20(17-29)26(32)30)19-10-6-4-7-11-19/h4,6-7,10-13,16,23H,5,8-9,14-15,30H2,1-3H3
InChIKeyWOXQUXXDQNLXLR-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.88
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641963) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641963
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namedimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2N2CCCCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H30N4O4/c1-18-12-13-21(31-14-8-5-9-15-31)22(16-18)32-25(28(34)36-3)24(27(33)35-2)23(20(17-29)26(32)30)19-10-6-4-7-11-19/h4,6-7,10-13,16,23H,5,8-9,14-15,30H2,1-3H3
InChIKeyWOXQUXXDQNLXLR-UHFFFAOYSA-N
XLogP3.88
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-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-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642356
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643499
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
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-(2,2-difluoroethoxy)-5-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644976
dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641969
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641963) is dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2N2CCCCC2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is WOXQUXXDQNLXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-18-12-13-21(31-14-8-5-9-15-31)22(16-18)32-25(28(34)36-3)24(27(33)35-2)23(20(17-29)26(32)30)19-10-6-4-7-11-19/h4,6-7,10-13,16,23H,5,8-9,14-15,30H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 486.57 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 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-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).