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

C26H28N2O4 — CID 149412119

IUPAC1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(C(=O)c2cccc(-c3ccoc3)c2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
InChIInChI=1S/C26H28N2O4/c1-18-13-27(26(31)23-5-3-4-22(12-23)24-10-11-32-17-24)14-19(2)28(18)15-20-6-8-21(9-7-20)25(30)16-29/h3-12,17-19,29H,13-16H2,1-2H3/t18-,19+
InChIKeyYRLOGBKBLJGGSN-KDURUIRLSA-N
MW432.52 g/mol
LogP3.86
Rot. Bonds6

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

1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 149412119) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID149412119
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
SMILESC[C@@H]1CN(C(=O)c2cccc(-c3ccoc3)c2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
InChIInChI=1S/C26H28N2O4/c1-18-13-27(26(31)23-5-3-4-22(12-23)24-10-11-32-17-24)14-19(2)28(18)15-20-6-8-21(9-7-20)25(30)16-29/h3-12,17-19,29H,13-16H2,1-2H3/t18-,19+
InChIKeyYRLOGBKBLJGGSN-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

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

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Related Compounds

methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367221
1-[4-[[(2R,6S)-4-[3-(furan-2-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148726594
1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147780272
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 158489418
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912
1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 157339712
2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 157196546
2-[(2S)-4-[3-(furan-3-yl)benzoyl]morpholin-2-yl]acetic acid
CID 129401275
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 110657689
[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-(3-phenylphenyl)methanone
CID 110290516

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 149412119) is 1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is C[C@@H]1CN(C(=O)c2cccc(-c3ccoc3)c2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1.
What is the InChIKey of 1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is YRLOGBKBLJGGSN-KDURUIRLSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-18-13-27(26(31)23-5-3-4-22(12-23)24-10-11-32-17-24)14-19(2)28(18)15-20-6-8-21(9-7-20)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-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[(2R,6S)-4-[3-(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-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 149412119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).