dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C28H21N5O6 — CID 168645707

IUPACdimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ncccc4o3)c(O)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H21N5O6/c1-37-27(35)22-21(15-7-4-3-5-8-15)18(14-29)24(30)33(23(22)28(36)38-2)16-10-11-17(19(34)13-16)26-32-25-20(39-26)9-6-12-31-25/h3-13,21,34H,30H2,1-2H3
InChIKeyYIOVLSJGTLQUDZ-UHFFFAOYSA-N
MW523.51 g/mol
LogP3.49
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645707) has the molecular formula C28H21N5O6 and a molecular weight of 523.51 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645707
Molecular FormulaC28H21N5O6
Molecular Weight523.51 g/mol
Exact Mass523.15
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ncccc4o3)c(O)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H21N5O6/c1-37-27(35)22-21(15-7-4-3-5-8-15)18(14-29)24(30)33(23(22)28(36)38-2)16-10-11-17(19(34)13-16)26-32-25-20(39-26)9-6-12-31-25/h3-13,21,34H,30H2,1-2H3
InChIKeyYIOVLSJGTLQUDZ-UHFFFAOYSA-N
XLogP3.49
TPSA164.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-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-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107
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-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641624
dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645721
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-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
CID 168645607
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645707) is dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ncccc4o3)c(O)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is YIOVLSJGTLQUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O6/c1-37-27(35)22-21(15-7-4-3-5-8-15)18(14-29)24(30)33(23(22)28(36)38-2)16-10-11-17(19(34)13-16)26-32-25-20(39-26)9-6-12-31-25/h3-13,21,34H,30H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 523.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).