methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate

C40H32N6O8 — CID 19937830

About methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate

methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate (PubChem CID 19937830) has the molecular formula C40H32N6O8 and a molecular weight of 724.73 g/mol. Its IUPAC name is methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
• PubChem CID: 19937830
• Molecular Formula: C40H32N6O8
• Molecular Weight: 724.73 g/mol
• Exact Mass: 724.23
• IUPAC Name: methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(/C=C/c2nc(/C=C/c3ccnc(C(=O)OC)c3)c(/C=C/c3ccnc(C(=O)OC)c3)nc2/C=C/c2ccnc(C(=O)OC)c2)ccn1
• InChI: InChI=1S/C40H32N6O8/c1-51-37(47)33-21-25(13-17-41-33)5-9-29-30(10-6-26-14-18-42-34(22-26)38(48)52-2)46-32(12-8-28-16-20-44-36(24-28)40(50)54-4)31(45-29)11-7-27-15-19-43-35(23-27)39(49)53-3/h5-24H,1-4H3/b9-5+,10-6+,11-7+,12-8+
• InChIKey: RMAMUKHQMOTZLE-HFBXSBKTSA-N
• XLogP: 5.88
• TPSA: 182.54 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?

The IUPAC name of methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate (CID 19937830) is methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate is COC(=O)c1cc(/C=C/c2nc(/C=C/c3ccnc(C(=O)OC)c3)c(/C=C/c3ccnc(C(=O)OC)c3)nc2/C=C/c2ccnc(C(=O)OC)c2)ccn1.

What is the InChIKey of methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?

The InChIKey is RMAMUKHQMOTZLE-HFBXSBKTSA-N. The full InChI is InChI=1S/C40H32N6O8/c1-51-37(47)33-21-25(13-17-41-33)5-9-29-30(10-6-26-14-18-42-34(22-26)38(48)52-2)46-32(12-8-28-16-20-44-36(24-28)40(50)54-4)31(45-29)11-7-27-15-19-43-35(23-27)39(49)53-3/h5-24H,1-4H3/b9-5+,10-6+,11-7+,12-8+.

What are the key properties of methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?

methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate has a molecular weight of 724.73 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate is sourced from PubChem (CID 19937830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).