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

C40H32N6O8 — CID 54127019

IUPACmethyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C=Cc2nc(C=Cc3cc(C(=O)OC)ccn3)c(C=Cc3cc(C(=O)OC)ccn3)nc2C=Cc2cc(C(=O)OC)ccn2)c1
InChIInChI=1S/C40H32N6O8/c1-51-37(47)25-13-17-41-29(21-25)5-9-33-34(10-6-30-22-26(14-18-42-30)38(48)52-2)46-36(12-8-32-24-28(16-20-44-32)40(50)54-4)35(45-33)11-7-31-23-27(15-19-43-31)39(49)53-3/h5-24H,1-4H3
InChIKeyNRRLLSRIWCQWMD-UHFFFAOYSA-N
MW724.73 g/mol
LogP5.88
Rot. Bonds12

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

methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate (PubChem CID 54127019) has the molecular formula C40H32N6O8 and a molecular weight of 724.73 g/mol. Its IUPAC name is methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate
PubChem CID54127019
Molecular FormulaC40H32N6O8
Molecular Weight724.73 g/mol
Exact Mass724.23
IUPAC Namemethyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C=Cc2nc(C=Cc3cc(C(=O)OC)ccn3)c(C=Cc3cc(C(=O)OC)ccn3)nc2C=Cc2cc(C(=O)OC)ccn2)c1
InChIInChI=1S/C40H32N6O8/c1-51-37(47)25-13-17-41-29(21-25)5-9-33-34(10-6-30-22-26(14-18-42-30)38(48)52-2)46-36(12-8-32-24-28(16-20-44-32)40(50)54-4)35(45-33)11-7-31-23-27(15-19-43-31)39(49)53-3/h5-24H,1-4H3
InChIKeyNRRLLSRIWCQWMD-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 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate (CID 54127019) is methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(C=Cc2nc(C=Cc3cc(C(=O)OC)ccn3)c(C=Cc3cc(C(=O)OC)ccn3)nc2C=Cc2cc(C(=O)OC)ccn2)c1.
What is the InChIKey of methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate?
The InChIKey is NRRLLSRIWCQWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O8/c1-51-37(47)25-13-17-41-29(21-25)5-9-33-34(10-6-30-22-26(14-18-42-30)38(48)52-2)46-36(12-8-32-24-28(16-20-44-32)40(50)54-4)35(45-33)11-7-31-23-27(15-19-43-31)39(49)53-3/h5-24H,1-4H3.
What are the key properties of methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate?
methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-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 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate is sourced from PubChem (CID 54127019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).