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

C40H36N10O4 — CID 19937796

IUPACN-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cccnc1/C=C/c1nc(/C=C/c2ncccc2NC(C)=O)c(/C=C/c2ncccc2NC(C)=O)nc1/C=C/c1ncccc1NC(C)=O
InChIInChI=1S/C40H36N10O4/c1-25(51)45-33-9-5-21-41-29(33)13-17-37-38(18-14-30-34(46-26(2)52)10-6-22-42-30)50-40(20-16-32-36(48-28(4)54)12-8-24-44-32)39(49-37)19-15-31-35(47-27(3)53)11-7-23-43-31/h5-24H,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/b17-13+,18-14+,19-15+,20-16+
InChIKeyIZYJBYJZJFZVFM-AQWWNALJSA-N
MW720.79 g/mol
LogP6.57
Rot. Bonds12

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

N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide (PubChem CID 19937796) has the molecular formula C40H36N10O4 and a molecular weight of 720.79 g/mol. Its IUPAC name is N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide
PubChem CID19937796
Molecular FormulaC40H36N10O4
Molecular Weight720.79 g/mol
Exact Mass720.29
IUPAC NameN-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cccnc1/C=C/c1nc(/C=C/c2ncccc2NC(C)=O)c(/C=C/c2ncccc2NC(C)=O)nc1/C=C/c1ncccc1NC(C)=O
InChIInChI=1S/C40H36N10O4/c1-25(51)45-33-9-5-21-41-29(33)13-17-37-38(18-14-30-34(46-26(2)52)10-6-22-42-30)50-40(20-16-32-36(48-28(4)54)12-8-24-44-32)39(49-37)19-15-31-35(47-27(3)53)11-7-23-43-31/h5-24H,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/b17-13+,18-14+,19-15+,20-16+
InChIKeyIZYJBYJZJFZVFM-AQWWNALJSA-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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Related Compounds

N-(2-formyl-3-pyridinyl)acetamide
CID 54486982
2,3,5,6-tetrakis[2-(3-methyl-2-pyridinyl)ethenyl]pyrazine
CID 54468117
N-[2-(1-hydroxyethyl)-3-pyridinyl]acetamide
CID 133062279
N-(2-formyl-3-pyridinyl)-2,2-dimethylpropanamide
CID 121217282
N-[2-(4-methoxyphenoxy)-3-pyridinyl]acetamide
CID 154411578
N-(3-acetamido-2-formylphenyl)acetamide
CID 54088843
N-[3-(3-hydroxy-2-pyridinyl)prop-2-enyl]acetamide
CID 169464929
ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
CID 175668642
4-(3-hydroxy-2-pyridinyl)but-3-en-2-one
CID 69105394
N-[2-(2-methylimidazol-1-yl)-3-pyridinyl]acetamide
CID 47254863
2-acetamido-N-(2-chloro-3-pyridinyl)benzamide
CID 13143772
N-[6-[methyl(nitroso)amino]quinolin-8-yl]acetamide
CID 100988323

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide?
The IUPAC name of N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide (CID 19937796) is N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide?
The canonical SMILES for N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide is CC(=O)Nc1cccnc1/C=C/c1nc(/C=C/c2ncccc2NC(C)=O)c(/C=C/c2ncccc2NC(C)=O)nc1/C=C/c1ncccc1NC(C)=O.
What is the InChIKey of N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide?
The InChIKey is IZYJBYJZJFZVFM-AQWWNALJSA-N. The full InChI is InChI=1S/C40H36N10O4/c1-25(51)45-33-9-5-21-41-29(33)13-17-37-38(18-14-30-34(46-26(2)52)10-6-22-42-30)50-40(20-16-32-36(48-28(4)54)12-8-24-44-32)39(49-37)19-15-31-35(47-27(3)53)11-7-23-43-31/h5-24H,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/b17-13+,18-14+,19-15+,20-16+.
What are the key properties of N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide?
N-[2-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-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-[(E)-2-[3,5,6-tris[(E)-2-(3-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 19937796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).