dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C25H23N3O8 — CID 168643859

IUPACdimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)OC)cc(OC)c2O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H23N3O8/c1-33-17-11-14(23(30)34-2)10-16(21(17)29)28-20(25(32)36-4)19(24(31)35-3)18(15(12-26)22(28)27)13-8-6-5-7-9-13/h5-11,18,29H,27H2,1-4H3
InChIKeyZPCXDXRQXFFCJE-UHFFFAOYSA-N
MW493.47 g/mol
LogP2.09
Rot. Bonds6

About dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643859) has the molecular formula C25H23N3O8 and a molecular weight of 493.47 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643859
Molecular FormulaC25H23N3O8
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Namedimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)OC)cc(OC)c2O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H23N3O8/c1-33-17-11-14(23(30)34-2)10-16(21(17)29)28-20(25(32)36-4)19(24(31)35-3)18(15(12-26)22(28)27)13-8-6-5-7-9-13/h5-11,18,29H,27H2,1-4H3
InChIKeyZPCXDXRQXFFCJE-UHFFFAOYSA-N
XLogP2.09
TPSA161.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644608
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-1-(2-carbamoyl-4,5-dimethoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644297
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-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641356
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
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-(2,4-dibromo-6-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642250
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
CID 168643530
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643859) is dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)OC)cc(OC)c2O)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ZPCXDXRQXFFCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O8/c1-33-17-11-14(23(30)34-2)10-16(21(17)29)28-20(25(32)36-4)19(24(31)35-3)18(15(12-26)22(28)27)13-8-6-5-7-9-13/h5-11,18,29H,27H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 493.47 g/mol, XLogP of 2.09, 6 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-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).