dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H21ClN4O6 — CID 168644870

IUPACdimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cccc4ocnc34)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H21ClN4O6/c1-37-28(35)24-23(16-7-4-3-5-8-16)18(14-31)27(32)34(26(24)29(36)38-2)17-11-12-20(19(30)13-17)40-22-10-6-9-21-25(22)33-15-39-21/h3-13,15,23H,32H2,1-2H3
InChIKeyUGHWEHFIXFAXRT-UHFFFAOYSA-N
MW556.96 g/mol
LogP5.17
Rot. Bonds6

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

dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644870) has the molecular formula C29H21ClN4O6 and a molecular weight of 556.96 g/mol. Its IUPAC name is dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644870
Molecular FormulaC29H21ClN4O6
Molecular Weight556.96 g/mol
Exact Mass556.11
IUPAC Namedimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cccc4ocnc34)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H21ClN4O6/c1-37-28(35)24-23(16-7-4-3-5-8-16)18(14-31)27(32)34(26(24)29(36)38-2)17-11-12-20(19(30)13-17)40-22-10-6-9-21-25(22)33-15-39-21/h3-13,15,23H,32H2,1-2H3
InChIKeyUGHWEHFIXFAXRT-UHFFFAOYSA-N
XLogP5.17
TPSA140.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.96
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644775
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-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
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-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-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
dimethyl 6-amino-1-(4-chloro-1H-indazol-6-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645076
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643616
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644704

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644870) is dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cccc4ocnc34)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is UGHWEHFIXFAXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4O6/c1-37-28(35)24-23(16-7-4-3-5-8-16)18(14-31)27(32)34(26(24)29(36)38-2)17-11-12-20(19(30)13-17)40-22-10-6-9-21-25(22)33-15-39-21/h3-13,15,23H,32H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 556.96 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).