tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane

C64H96BBrN8O12Si2 — CID 161268259

IUPACtert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(/C=C/CO[Si](C)(C)C(C)(C)C)cn(Cc3ccccc3)c2=O)CC1=O.CC(C)(C)OC(=O)N1CCN(c2nc(Br)cn(Cc3ccccc3)c2=O)CC1=O.CC1(C)OB(/C=C/CO[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C29H42N4O5Si.C20H23BrN4O4.C15H31BO3Si/c1-28(2,3)38-27(36)33-17-16-31(21-24(33)34)25-26(35)32(19-22-13-10-9-11-14-22)20-23(30-25)15-12-18-37-39(7,8)29(4,5)6;1-20(2,3)29-19(28)25-10-9-23(13-16(25)26)17-18(27)24(12-15(21)22-17)11-14-7-5-4-6-8-14;1-13(2,3)20(8,9)17-12-10-11-16-18-14(4,5)15(6,7)19-16/h9-15,20H,16-19,21H2,1-8H3;4-8,12H,9-11,13H2,1-3H3;10-11H,12H2,1-9H3/b15-12+;;11-10+
InChIKeyVDLYMYIWRCLIOV-ZFHMMURHSA-N
MW1316.40 g/mol
LogP11.74
Rot. Bonds14

About tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane

tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane (PubChem CID 161268259) has the molecular formula C64H96BBrN8O12Si2 and a molecular weight of 1316.40 g/mol. Its IUPAC name is tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane.

Molecular Properties

Compound Nametert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane
PubChem CID161268259
Molecular FormulaC64H96BBrN8O12Si2
Molecular Weight1316.40 g/mol
Exact Mass1314.60
IUPAC Nametert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(/C=C/CO[Si](C)(C)C(C)(C)C)cn(Cc3ccccc3)c2=O)CC1=O.CC(C)(C)OC(=O)N1CCN(c2nc(Br)cn(Cc3ccccc3)c2=O)CC1=O.CC1(C)OB(/C=C/CO[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C29H42N4O5Si.C20H23BrN4O4.C15H31BO3Si/c1-28(2,3)38-27(36)33-17-16-31(21-24(33)34)25-26(35)32(19-22-13-10-9-11-14-22)20-23(30-25)15-12-18-37-39(7,8)29(4,5)6;1-20(2,3)29-19(28)25-10-9-23(13-16(25)26)17-18(27)24(12-15(21)22-17)11-14-7-5-4-6-8-14;1-13(2,3)20(8,9)17-12-10-11-16-18-14(4,5)15(6,7)19-16/h9-15,20H,16-19,21H2,1-8H3;4-8,12H,9-11,13H2,1-3H3;10-11H,12H2,1-9H3/b15-12+;;11-10+
InChIKeyVDLYMYIWRCLIOV-ZFHMMURHSA-N
XLogP11.74
TPSA206.40 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.40
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane with MolForge

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Related Compounds

CID 149945669
CID 149945669
CID 157745068
CID 157745068
CID 158443112
CID 158443112
CID 159862757
CID 159862757
CID 160230295
CID 160230295
CID 161628769
CID 161628769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane?
The IUPAC name of tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane (CID 161268259) is tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane.
What is the SMILES notation for tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane?
The canonical SMILES for tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane is CC(C)(C)OC(=O)N1CCN(c2nc(/C=C/CO[Si](C)(C)C(C)(C)C)cn(Cc3ccccc3)c2=O)CC1=O.CC(C)(C)OC(=O)N1CCN(c2nc(Br)cn(Cc3ccccc3)c2=O)CC1=O.CC1(C)OB(/C=C/CO[Si](C)(C)C(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane?
The InChIKey is VDLYMYIWRCLIOV-ZFHMMURHSA-N. The full InChI is InChI=1S/C29H42N4O5Si.C20H23BrN4O4.C15H31BO3Si/c1-28(2,3)38-27(36)33-17-16-31(21-24(33)34)25-26(35)32(19-22-13-10-9-11-14-22)20-23(30-25)15-12-18-37-39(7,8)29(4,5)6;1-20(2,3)29-19(28)25-10-9-23(13-16(25)26)17-18(27)24(12-15(21)22-17)11-14-7-5-4-6-8-14;1-13(2,3)20(8,9)17-12-10-11-16-18-14(4,5)15(6,7)19-16/h9-15,20H,16-19,21H2,1-8H3;4-8,12H,9-11,13H2,1-3H3;10-11H,12H2,1-9H3/b15-12+;;11-10+.
What are the key properties of tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane?
tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane has a molecular weight of 1316.40 g/mol, XLogP of 11.74, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-benzyl-6-bromo-3-oxopyrazin-2-yl)-2-oxopiperazine-1-carboxylate;tert-butyl 4-[4-benzyl-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-oxopyrazin-2-yl]-2-oxopiperazine-1-carboxylate;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane is sourced from PubChem (CID 161268259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).