(3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid

C20H28N2O6 — CID 166600136

IUPAC(3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
SMILESC[C@@H]1C(=O)N(CCc2ccccc2)CC(=O)N1CC1COCCOC1.O=CO
InChIInChI=1S/C19H26N2O4.CH2O2/c1-15-19(23)20(8-7-16-5-3-2-4-6-16)12-18(22)21(15)11-17-13-24-9-10-25-14-17;2-1-3/h2-6,15,17H,7-14H2,1H3;1H,(H,2,3)/t15-;/m1./s1
InChIKeyKWEVOCUWRLBRKC-XFULWGLBSA-N
MW392.45 g/mol
LogP0.65
Rot. Bonds5

About (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid

(3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid (PubChem CID 166600136) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid.

Molecular Properties

Compound Name(3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
PubChem CID166600136
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
SMILESC[C@@H]1C(=O)N(CCc2ccccc2)CC(=O)N1CC1COCCOC1.O=CO
InChIInChI=1S/C19H26N2O4.CH2O2/c1-15-19(23)20(8-7-16-5-3-2-4-6-16)12-18(22)21(15)11-17-13-24-9-10-25-14-17;2-1-3/h2-6,15,17H,7-14H2,1H3;1H,(H,2,3)/t15-;/m1./s1
InChIKeyKWEVOCUWRLBRKC-XFULWGLBSA-N
XLogP0.65
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(cyclohexylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 164689037
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
(3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
CID 166598811
(3S)-3-methyl-4-(4-methylpent-3-enyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 165428608
(3R)-4-(4-fluorobutyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165425719
(3S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 165421262
(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165418043
(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165423143
(3R)-4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165424201
(3S)-3-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-phenylethyl)piperazine-2,5-dione
CID 164691531
ethane;5-methyl-3-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 90810932
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid
CID 171322747

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid?
The IUPAC name of (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid (CID 166600136) is (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid.
What is the SMILES notation for (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid?
The canonical SMILES for (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid is C[C@@H]1C(=O)N(CCc2ccccc2)CC(=O)N1CC1COCCOC1.O=CO.
What is the InChIKey of (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid?
The InChIKey is KWEVOCUWRLBRKC-XFULWGLBSA-N. The full InChI is InChI=1S/C19H26N2O4.CH2O2/c1-15-19(23)20(8-7-16-5-3-2-4-6-16)12-18(22)21(15)11-17-13-24-9-10-25-14-17;2-1-3/h2-6,15,17H,7-14H2,1H3;1H,(H,2,3)/t15-;/m1./s1.
What are the key properties of (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid?
(3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid has a molecular weight of 392.45 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1,4-dioxepan-6-ylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid is sourced from PubChem (CID 166600136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).