1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

C28H28N2O5 — CID 146683262

IUPAC1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](Cc2cc(O)c3c(c2)OCO3)N(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-19(31)29-16-24(13-21-14-25(32)27-26(15-21)34-18-35-27)30(28(33)22-10-6-3-7-11-22)17-23(29)12-20-8-4-2-5-9-20/h2-11,14-15,23-24,32H,12-13,16-18H2,1H3/t23-,24-/m0/s1
InChIKeyJDHFJTGFKAYMMX-ZEQRLZLVSA-N
MW472.54 g/mol
LogP3.65
Rot. Bonds5

About 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 146683262) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID146683262
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](Cc2cc(O)c3c(c2)OCO3)N(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-19(31)29-16-24(13-21-14-25(32)27-26(15-21)34-18-35-27)30(28(33)22-10-6-3-7-11-22)17-23(29)12-20-8-4-2-5-9-20/h2-11,14-15,23-24,32H,12-13,16-18H2,1H3/t23-,24-/m0/s1
InChIKeyJDHFJTGFKAYMMX-ZEQRLZLVSA-N
XLogP3.65
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (CID 146683262) is 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is CC(=O)N1C[C@H](Cc2cc(O)c3c(c2)OCO3)N(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is JDHFJTGFKAYMMX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-19(31)29-16-24(13-21-14-25(32)27-26(15-21)34-18-35-27)30(28(33)22-10-6-3-7-11-22)17-23(29)12-20-8-4-2-5-9-20/h2-11,14-15,23-24,32H,12-13,16-18H2,1H3/t23-,24-/m0/s1.
What are the key properties of 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 472.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146683262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).