3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one

C25H35BN4O4 — CID 58180654

IUPAC3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one
SMILESCCN1CCN(C)C(c2ccc(Cc3nc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C25H35BN4O4/c1-8-30-14-13-28(6)21(23(30)32)18-11-9-17(10-12-18)15-19-22(31)29(7)16-20(27-19)26-33-24(2,3)25(4,5)34-26/h9-12,16,21H,8,13-15H2,1-7H3
InChIKeyJRBCKLXSJAUHLM-UHFFFAOYSA-N
MW466.39 g/mol
LogP1.51
Rot. Bonds5

About 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one

3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one (PubChem CID 58180654) has the molecular formula C25H35BN4O4 and a molecular weight of 466.39 g/mol. Its IUPAC name is 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one
PubChem CID58180654
Molecular FormulaC25H35BN4O4
Molecular Weight466.39 g/mol
Exact Mass466.28
IUPAC Name3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one
SMILESCCN1CCN(C)C(c2ccc(Cc3nc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C25H35BN4O4/c1-8-30-14-13-28(6)21(23(30)32)18-11-9-17(10-12-18)15-19-22(31)29(7)16-20(27-19)26-33-24(2,3)25(4,5)34-26/h9-12,16,21H,8,13-15H2,1-7H3
InChIKeyJRBCKLXSJAUHLM-UHFFFAOYSA-N
XLogP1.51
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one with MolForge

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Related Compounds

US10150767, Example 26
CID 137796682
5-Bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
CID 58180655
5-Bromo-3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
CID 58180688
(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 58490603
5-Bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 123160463
5-bromo-3-[[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl]methyl]-1-methylpyrazin-2-one
CID 132071550
(2S)-2-(diethylamino)-2-phenyl-1-[(2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
CID 153211432
5-Bromo-1-methyl-3-[[4-(1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]pyrazin-2-one
CID 159169379
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 159277476
Tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate
CID 162018573

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one?
The IUPAC name of 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one (CID 58180654) is 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one.
What is the SMILES notation for 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one?
The canonical SMILES for 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one is CCN1CCN(C)C(c2ccc(Cc3nc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one?
The InChIKey is JRBCKLXSJAUHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN4O4/c1-8-30-14-13-28(6)21(23(30)32)18-11-9-17(10-12-18)15-19-22(31)29(7)16-20(27-19)26-33-24(2,3)25(4,5)34-26/h9-12,16,21H,8,13-15H2,1-7H3.
What are the key properties of 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one?
3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one has a molecular weight of 466.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one is sourced from PubChem (CID 58180654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).