4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide

C27H26N4O2 — CID 56659715

IUPAC4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncn1)c1ccc(Oc2ccc(/C=C/C3=CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C27H26N4O2/c32-27(29-17-24-11-14-28-19-30-24)22-5-9-26(10-6-22)33-25-7-2-20(3-8-25)1-4-23-18-31-15-12-21(23)13-16-31/h1-11,14,18-19,21H,12-13,15-17H2,(H,29,32)/b4-1+
InChIKeyBOXFLOBECAYEME-DAFODLJHSA-N
MW438.53 g/mol
LogP4.82
Rot. Bonds7

About 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide

4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide (PubChem CID 56659715) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide
PubChem CID56659715
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncn1)c1ccc(Oc2ccc(/C=C/C3=CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C27H26N4O2/c32-27(29-17-24-11-14-28-19-30-24)22-5-9-26(10-6-22)33-25-7-2-20(3-8-25)1-4-23-18-31-15-12-21(23)13-16-31/h1-11,14,18-19,21H,12-13,15-17H2,(H,29,32)/b4-1+
InChIKeyBOXFLOBECAYEME-DAFODLJHSA-N
XLogP4.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The IUPAC name of 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide (CID 56659715) is 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide is O=C(NCc1ccncn1)c1ccc(Oc2ccc(/C=C/C3=CN4CCC3CC4)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The InChIKey is BOXFLOBECAYEME-DAFODLJHSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-27(29-17-24-11-14-28-19-30-24)22-5-9-26(10-6-22)33-25-7-2-20(3-8-25)1-4-23-18-31-15-12-21(23)13-16-31/h1-11,14,18-19,21H,12-13,15-17H2,(H,29,32)/b4-1+.
What are the key properties of 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide has a molecular weight of 438.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)ethenyl]phenoxy]-N-(pyrimidin-4-ylmethyl)benzamide is sourced from PubChem (CID 56659715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).