1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

C26H28N2O4 — CID 147780272

IUPAC1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2-c2ccoc2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
InChIInChI=1S/C26H28N2O4/c1-18-13-27(26(31)24-6-4-3-5-23(24)22-11-12-32-17-22)14-19(2)28(18)15-20-7-9-21(10-8-20)25(30)16-29/h3-12,17-19,29H,13-16H2,1-2H3/t18-,19+
InChIKeyHHQQJQZTKTWZOK-KDURUIRLSA-N
MW432.52 g/mol
LogP3.86
Rot. Bonds6

About 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 147780272) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID147780272
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2-c2ccoc2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
InChIInChI=1S/C26H28N2O4/c1-18-13-27(26(31)24-6-4-3-5-23(24)22-11-12-32-17-22)14-19(2)28(18)15-20-7-9-21(10-8-20)25(30)16-29/h3-12,17-19,29H,13-16H2,1-2H3/t18-,19+
InChIKeyHHQQJQZTKTWZOK-KDURUIRLSA-N
XLogP3.86
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 147780272) is 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is C[C@@H]1CN(C(=O)c2ccccc2-c2ccoc2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1.
What is the InChIKey of 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is HHQQJQZTKTWZOK-KDURUIRLSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-18-13-27(26(31)24-6-4-3-5-23(24)22-11-12-32-17-22)14-19(2)28(18)15-20-7-9-21(10-8-20)25(30)16-29/h3-12,17-19,29H,13-16H2,1-2H3/t18-,19+.
What are the key properties of 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 432.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 147780272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).