[4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate

C28H31N3O5 — CID 164621626

IUPAC[4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(C)=O)cc2)cc1
InChIInChI=1S/C28H31N3O5/c1-19(32)34-16-21-3-7-24(8-4-21)27-28(25-9-5-22(6-10-25)17-35-20(2)33)31-26(15-30-27)36-18-23-11-13-29-14-12-23/h3-10,15,23,29H,11-14,16-18H2,1-2H3
InChIKeyJZWPFUMWVLLUEY-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.32
Rot. Bonds9

About [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate

[4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate (PubChem CID 164621626) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate
PubChem CID164621626
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(C)=O)cc2)cc1
InChIInChI=1S/C28H31N3O5/c1-19(32)34-16-21-3-7-24(8-4-21)27-28(25-9-5-22(6-10-25)17-35-20(2)33)31-26(15-30-27)36-18-23-11-13-29-14-12-23/h3-10,15,23,29H,11-14,16-18H2,1-2H3
InChIKeyJZWPFUMWVLLUEY-UHFFFAOYSA-N
XLogP4.32
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate?
The IUPAC name of [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate (CID 164621626) is [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate?
The canonical SMILES for [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(C)=O)cc2)cc1.
What is the InChIKey of [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate?
The InChIKey is JZWPFUMWVLLUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-19(32)34-16-21-3-7-24(8-4-21)27-28(25-9-5-22(6-10-25)17-35-20(2)33)31-26(15-30-27)36-18-23-11-13-29-14-12-23/h3-10,15,23,29H,11-14,16-18H2,1-2H3.
What are the key properties of [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate?
[4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate has a molecular weight of 489.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(acetyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 164621626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).