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

C31H25N5O5 — CID 168642010

IUPACdimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4ccccc4C)no3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H25N5O5/c1-18-10-7-8-15-22(18)28-34-29(41-35-28)20-13-9-14-21(16-20)36-26(31(38)40-3)25(30(37)39-2)24(23(17-32)27(36)33)19-11-5-4-6-12-19/h4-16,24H,33H2,1-3H3
InChIKeyDZQGFMVMSGXHEU-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.61
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642010) has the molecular formula C31H25N5O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642010
Molecular FormulaC31H25N5O5
Molecular Weight547.57 g/mol
Exact Mass547.19
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4ccccc4C)no3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H25N5O5/c1-18-10-7-8-15-22(18)28-34-29(41-35-28)20-13-9-14-21(16-20)36-26(31(38)40-3)25(30(37)39-2)24(23(17-32)27(36)33)19-11-5-4-6-12-19/h4-16,24H,33H2,1-3H3
InChIKeyDZQGFMVMSGXHEU-UHFFFAOYSA-N
XLogP4.61
TPSA144.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 6-amino-5-cyano-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641695
dimethyl 6-amino-5-cyano-1-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642384
dimethyl 6-amino-5-cyano-1-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644824
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645659
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-5-cyano-1-[3-(2,4-dimethoxyphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644387
dimethyl 6-amino-5-cyano-1-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643130
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644703

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642010) is dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4ccccc4C)no3)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DZQGFMVMSGXHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O5/c1-18-10-7-8-15-22(18)28-34-29(41-35-28)20-13-9-14-21(16-20)36-26(31(38)40-3)25(30(37)39-2)24(23(17-32)27(36)33)19-11-5-4-6-12-19/h4-16,24H,33H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 547.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).