dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C23H20IN3O5 — CID 168642685

About dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642685) has the molecular formula C23H20IN3O5 and a molecular weight of 545.33 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168642685
• Molecular Formula: C23H20IN3O5
• Molecular Weight: 545.33 g/mol
• Exact Mass: 545.04
• IUPAC Name: dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(I)c(OC)c2)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C23H20IN3O5/c1-30-17-11-14(9-10-16(17)24)27-20(23(29)32-3)19(22(28)31-2)18(15(12-25)21(27)26)13-7-5-4-6-8-13/h4-11,18H,26H2,1-3H3
• InChIKey: IRPMNTRJTMUUHF-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 114.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.33
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642685) is dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(I)c(OC)c2)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is IRPMNTRJTMUUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O5/c1-30-17-11-14(9-10-16(17)24)27-20(23(29)32-3)19(22(28)31-2)18(15(12-25)21(27)26)13-7-5-4-6-8-13/h4-11,18H,26H2,1-3H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 545.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).