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

C40H32N6O8 — CID 19937841

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

methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate (PubChem CID 19937841) has the molecular formula C40H32N6O8 and a molecular weight of 724.73 g/mol. Its IUPAC name is methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
• PubChem CID: 19937841
• Molecular Formula: C40H32N6O8
• Molecular Weight: 724.73 g/mol
• Exact Mass: 724.23
• IUPAC Name: methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ncccc1/C=C/c1nc(/C=C/c2cccnc2C(=O)OC)c(/C=C/c2cccnc2C(=O)OC)nc1/C=C/c1cccnc1C(=O)OC
• InChI: InChI=1S/C40H32N6O8/c1-51-37(47)33-25(9-5-21-41-33)13-17-29-30(18-14-26-10-6-22-42-34(26)38(48)52-2)46-32(20-16-28-12-8-24-44-36(28)40(50)54-4)31(45-29)19-15-27-11-7-23-43-35(27)39(49)53-3/h5-24H,1-4H3/b17-13+,18-14+,19-15+,20-16+
• InChIKey: ANAPUDJZNHDUQT-AQWWNALJSA-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 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate (CID 19937841) is methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate is COC(=O)c1ncccc1/C=C/c1nc(/C=C/c2cccnc2C(=O)OC)c(/C=C/c2cccnc2C(=O)OC)nc1/C=C/c1cccnc1C(=O)OC.

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

The InChIKey is ANAPUDJZNHDUQT-AQWWNALJSA-N. The full InChI is InChI=1S/C40H32N6O8/c1-51-37(47)33-25(9-5-21-41-33)13-17-29-30(18-14-26-10-6-22-42-34(26)38(48)52-2)46-32(20-16-28-12-8-24-44-36(28)40(50)54-4)31(45-29)19-15-27-11-7-23-43-35(27)39(49)53-3/h5-24H,1-4H3/b17-13+,18-14+,19-15+,20-16+.

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

methyl 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-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 3-[(E)-2-[3,5,6-tris[(E)-2-(2-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate is sourced from PubChem (CID 19937841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).