4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile

C28H27N3O4 — CID 140911721

IUPAC4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccc2OCC(=O)N2CCC(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H27N3O4/c29-17-22-5-8-23(9-6-22)28-25(2-1-13-30-28)33-18-27(32)31-14-11-20(12-15-31)3-4-21-7-10-24-26(16-21)35-19-34-24/h1-2,5-10,13,16,20H,3-4,11-12,14-15,18-19H2
InChIKeyYZLKDOXFAUBUKU-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.60
Rot. Bonds7

About 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile

4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile (PubChem CID 140911721) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile
PubChem CID140911721
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccc2OCC(=O)N2CCC(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H27N3O4/c29-17-22-5-8-23(9-6-22)28-25(2-1-13-30-28)33-18-27(32)31-14-11-20(12-15-31)3-4-21-7-10-24-26(16-21)35-19-34-24/h1-2,5-10,13,16,20H,3-4,11-12,14-15,18-19H2
InChIKeyYZLKDOXFAUBUKU-UHFFFAOYSA-N
XLogP4.60
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile (CID 140911721) is 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2ncccc2OCC(=O)N2CCC(CCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile?
The InChIKey is YZLKDOXFAUBUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c29-17-22-5-8-23(9-6-22)28-25(2-1-13-30-28)33-18-27(32)31-14-11-20(12-15-31)3-4-21-7-10-24-26(16-21)35-19-34-24/h1-2,5-10,13,16,20H,3-4,11-12,14-15,18-19H2.
What are the key properties of 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile?
4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile has a molecular weight of 469.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 140911721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).