(3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

C21H28N4O3 — CID 95709133

IUPAC(3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
SMILESCC(C)=CCN1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C21H28N4O3/c1-16(2)8-10-23-11-9-22-21(28)18(23)14-19(26)24-12-13-25(20(27)15-24)17-6-4-3-5-7-17/h3-8,18H,9-15H2,1-2H3,(H,22,28)/t18-/m0/s1
InChIKeyLTWACGHOMDXFRK-SFHVURJKSA-N
MW384.48 g/mol
LogP1.02
Rot. Bonds5

About (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

(3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one (PubChem CID 95709133) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
PubChem CID95709133
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
SMILESCC(C)=CCN1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C21H28N4O3/c1-16(2)8-10-23-11-9-22-21(28)18(23)14-19(26)24-12-13-25(20(27)15-24)17-6-4-3-5-7-17/h3-8,18H,9-15H2,1-2H3,(H,22,28)/t18-/m0/s1
InChIKeyLTWACGHOMDXFRK-SFHVURJKSA-N
XLogP1.02
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-(3-methylbut-2-enyl)-3-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42095648
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
4-benzyl-3-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 50968053
(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 25277529
3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 70776360
4-(2,2-diphenylethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45244864
(3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one
CID 25457178
N-methyl-2-[(2R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-oxopiperazin-2-yl]acetamide
CID 95120552
4-(2-ethylbutanoyl)-1-phenylpiperazin-2-one
CID 70710183
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
(3R)-3-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one
CID 42382054
N-(2-hydroxyethyl)-N-methyl-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 56901443

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one?
The IUPAC name of (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one (CID 95709133) is (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one is CC(C)=CCN1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)C(=O)C1.
What is the InChIKey of (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one?
The InChIKey is LTWACGHOMDXFRK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16(2)8-10-23-11-9-22-21(28)18(23)14-19(26)24-12-13-25(20(27)15-24)17-6-4-3-5-7-17/h3-8,18H,9-15H2,1-2H3,(H,22,28)/t18-/m0/s1.
What are the key properties of (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one?
(3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one has a molecular weight of 384.48 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 95709133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).