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

C40H32N6O8 — CID 54273860

IUPACmethyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C=Cc2nc(C=Cc3ccnc(C(=O)OC)c3)c(C=Cc3ccnc(C(=O)OC)c3)nc2C=Cc2ccnc(C(=O)OC)c2)ccn1
InChIInChI=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
InChIKeyRMAMUKHQMOTZLE-UHFFFAOYSA-N
MW724.73 g/mol
LogP5.88
Rot. Bonds12

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

methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate (PubChem CID 54273860) has the molecular formula C40H32N6O8 and a molecular weight of 724.73 g/mol. Its IUPAC name is methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
PubChem CID54273860
Molecular FormulaC40H32N6O8
Molecular Weight724.73 g/mol
Exact Mass724.23
IUPAC Namemethyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C=Cc2nc(C=Cc3ccnc(C(=O)OC)c3)c(C=Cc3ccnc(C(=O)OC)c3)nc2C=Cc2ccnc(C(=O)OC)c2)ccn1
InChIInChI=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
InChIKeyRMAMUKHQMOTZLE-UHFFFAOYSA-N
XLogP5.88
TPSA182.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.73
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate (CID 54273860) is methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate is COC(=O)c1cc(C=Cc2nc(C=Cc3ccnc(C(=O)OC)c3)c(C=Cc3ccnc(C(=O)OC)c3)nc2C=Cc2ccnc(C(=O)OC)c2)ccn1.
What is the InChIKey of methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?
The InChIKey is RMAMUKHQMOTZLE-UHFFFAOYSA-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.
What are the key properties of methyl 4-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate?
methyl 4-[2-[3,5,6-tris[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-[2-[3,5,6-tris[2-(2-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate is sourced from PubChem (CID 54273860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).