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

C31H26N4O6 — CID 168643369

IUPACdimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4cc(OC)ccc4o3)c2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H26N4O6/c1-17-20(29-34-22-15-19(38-2)13-14-24(22)41-29)11-8-12-23(17)35-27(31(37)40-4)26(30(36)39-3)25(21(16-32)28(35)33)18-9-6-5-7-10-18/h5-15,25H,33H2,1-4H3
InChIKeyHLKRLYDVUBQSDW-UHFFFAOYSA-N
MW550.57 g/mol
LogP4.71
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643369) has the molecular formula C31H26N4O6 and a molecular weight of 550.57 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643369
Molecular FormulaC31H26N4O6
Molecular Weight550.57 g/mol
Exact Mass550.19
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4cc(OC)ccc4o3)c2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H26N4O6/c1-17-20(29-34-22-15-19(38-2)13-14-24(22)41-29)11-8-12-23(17)35-27(31(37)40-4)26(30(36)39-3)25(21(16-32)28(35)33)18-9-6-5-7-10-18/h5-15,25H,33H2,1-4H3
InChIKeyHLKRLYDVUBQSDW-UHFFFAOYSA-N
XLogP4.71
TPSA140.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-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-5-cyano-1-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452
dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644245
dimethyl 6-amino-5-cyano-1-[2-(1,3-oxazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645022
dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645630
dimethyl 6-amino-5-cyano-1-[4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641735
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-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
CID 168645607
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642013
dimethyl 6-amino-1-[2-(butanoylamino)-5-methoxyphenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641708
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-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643459

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643369) is dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4cc(OC)ccc4o3)c2C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is HLKRLYDVUBQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O6/c1-17-20(29-34-22-15-19(38-2)13-14-24(22)41-29)11-8-12-23(17)35-27(31(37)40-4)26(30(36)39-3)25(21(16-32)28(35)33)18-9-6-5-7-10-18/h5-15,25H,33H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 550.57 g/mol, XLogP of 4.71, 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-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).