N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide

C40H36N10O4 — CID 54177927

IUPACN-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide
SMILESCC(=O)Nc1ccnc(C=Cc2nc(C=Cc3cc(NC(C)=O)ccn3)c(C=Cc3cc(NC(C)=O)ccn3)nc2C=Cc2cc(NC(C)=O)ccn2)c1
InChIInChI=1S/C40H36N10O4/c1-25(51)45-33-13-17-41-29(21-33)5-9-37-38(10-6-30-22-34(14-18-42-30)46-26(2)52)50-40(12-8-32-24-36(16-20-44-32)48-28(4)54)39(49-37)11-7-31-23-35(15-19-43-31)47-27(3)53/h5-24H,1-4H3,(H,41,45,51)(H,42,46,52)(H,43,47,53)(H,44,48,54)
InChIKeyOZTBQJIJWLSLCH-UHFFFAOYSA-N
MW720.79 g/mol
LogP6.57
Rot. Bonds12

About N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide

N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide (PubChem CID 54177927) has the molecular formula C40H36N10O4 and a molecular weight of 720.79 g/mol. Its IUPAC name is N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide
PubChem CID54177927
Molecular FormulaC40H36N10O4
Molecular Weight720.79 g/mol
Exact Mass720.29
IUPAC NameN-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide
SMILESCC(=O)Nc1ccnc(C=Cc2nc(C=Cc3cc(NC(C)=O)ccn3)c(C=Cc3cc(NC(C)=O)ccn3)nc2C=Cc2cc(NC(C)=O)ccn2)c1
InChIInChI=1S/C40H36N10O4/c1-25(51)45-33-13-17-41-29(21-33)5-9-37-38(10-6-30-22-34(14-18-42-30)46-26(2)52)50-40(12-8-32-24-36(16-20-44-32)48-28(4)54)39(49-37)11-7-31-23-35(15-19-43-31)47-27(3)53/h5-24H,1-4H3,(H,41,45,51)(H,42,46,52)(H,43,47,53)(H,44,48,54)
InChIKeyOZTBQJIJWLSLCH-UHFFFAOYSA-N
XLogP6.57
TPSA193.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide?
The IUPAC name of N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide (CID 54177927) is N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide?
The canonical SMILES for N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide is CC(=O)Nc1ccnc(C=Cc2nc(C=Cc3cc(NC(C)=O)ccn3)c(C=Cc3cc(NC(C)=O)ccn3)nc2C=Cc2cc(NC(C)=O)ccn2)c1.
What is the InChIKey of N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide?
The InChIKey is OZTBQJIJWLSLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N10O4/c1-25(51)45-33-13-17-41-29(21-33)5-9-37-38(10-6-30-22-34(14-18-42-30)46-26(2)52)50-40(12-8-32-24-36(16-20-44-32)48-28(4)54)39(49-37)11-7-31-23-35(15-19-43-31)47-27(3)53/h5-24H,1-4H3,(H,41,45,51)(H,42,46,52)(H,43,47,53)(H,44,48,54).
What are the key properties of N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide?
N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide has a molecular weight of 720.79 g/mol, XLogP of 6.57, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide is sourced from PubChem (CID 54177927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).