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

C30H26ClN3O5 — CID 168644775

IUPACdimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cc(C)ccc3C)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H26ClN3O5/c1-17-10-11-18(2)24(14-17)39-23-13-12-20(15-22(23)31)34-27(30(36)38-4)26(29(35)37-3)25(21(16-32)28(34)33)19-8-6-5-7-9-19/h5-15,25H,33H2,1-4H3
InChIKeyRUEIZVRUBBBATH-UHFFFAOYSA-N
MW544.01 g/mol
LogP5.65
Rot. Bonds6

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

dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644775) has the molecular formula C30H26ClN3O5 and a molecular weight of 544.01 g/mol. Its IUPAC name is dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644775
Molecular FormulaC30H26ClN3O5
Molecular Weight544.01 g/mol
Exact Mass543.16
IUPAC Namedimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cc(C)ccc3C)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H26ClN3O5/c1-17-10-11-18(2)24(14-17)39-23-13-12-20(15-22(23)31)34-27(30(36)38-4)26(29(35)37-3)25(21(16-32)28(34)33)19-8-6-5-7-9-19/h5-15,25H,33H2,1-4H3
InChIKeyRUEIZVRUBBBATH-UHFFFAOYSA-N
XLogP5.65
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644870
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641439
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-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645721
dimethyl 6-amino-1-(4-chloro-1H-indazol-6-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645076
dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642032

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644775) is dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cc(C)ccc3C)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RUEIZVRUBBBATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O5/c1-17-10-11-18(2)24(14-17)39-23-13-12-20(15-22(23)31)34-27(30(36)38-4)26(29(35)37-3)25(21(16-32)28(34)33)19-8-6-5-7-9-19/h5-15,25H,33H2,1-4H3.
What are the key properties of dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 544.01 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).