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

C34H37N3O6 — CID 168644059

IUPACdimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2C23CC4CC(CC(C4)C2)C3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C34H37N3O6/c1-40-26-13-24(34-15-19-10-20(16-34)12-21(11-19)17-34)25(14-27(26)41-2)37-30(33(39)43-4)29(32(38)42-3)28(23(18-35)31(37)36)22-8-6-5-7-9-22/h5-9,13-14,19-21,28H,10-12,15-17,36H2,1-4H3
InChIKeyXNZDJGSCIYXLTO-UHFFFAOYSA-N
MW583.69 g/mol
LogP5.07
Rot. Bonds7

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

dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644059) has the molecular formula C34H37N3O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644059
Molecular FormulaC34H37N3O6
Molecular Weight583.69 g/mol
Exact Mass583.27
IUPAC Namedimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2C23CC4CC(CC(C4)C2)C3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C34H37N3O6/c1-40-26-13-24(34-15-19-10-20(16-34)12-21(11-19)17-34)25(14-27(26)41-2)37-30(33(39)43-4)29(32(38)42-3)28(23(18-35)31(37)36)22-8-6-5-7-9-22/h5-9,13-14,19-21,28H,10-12,15-17,36H2,1-4H3
InChIKeyXNZDJGSCIYXLTO-UHFFFAOYSA-N
XLogP5.07
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643345
dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643859
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641356
dimethyl 6-amino-5-cyano-1-(2-methoxydibenzofuran-3-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641364
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
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-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644059) is dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2C23CC4CC(CC(C4)C2)C3)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is XNZDJGSCIYXLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-40-26-13-24(34-15-19-10-20(16-34)12-21(11-19)17-34)25(14-27(26)41-2)37-30(33(39)43-4)29(32(38)42-3)28(23(18-35)31(37)36)22-8-6-5-7-9-22/h5-9,13-14,19-21,28H,10-12,15-17,36H2,1-4H3.
What are the key properties of dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 583.69 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).