tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane

C59H77BrN8O8 — CID 161242631

IUPACtert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane
SMILESC.CC(C)(C)C(=O)Cc1ccc(O)cc1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Br)cc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Oc4ccc(CC(=O)C(C)(C)C)cc4)cc3n2)CC1
InChIInChI=1S/C29H36N4O4.C17H21BrN4O2.C12H16O2.CH4/c1-28(2,3)25(34)17-20-7-9-21(10-8-20)36-22-11-12-23-24(18-22)31-26(19-30-23)32-13-15-33(16-14-32)27(35)37-29(4,5)6;1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-11-19-13-5-4-12(18)10-14(13)20-15;1-12(2,3)11(14)8-9-4-6-10(13)7-5-9;/h7-12,18-19H,13-17H2,1-6H3;4-5,10-11H,6-9H2,1-3H3;4-7,13H,8H2,1-3H3;1H4
InChIKeyVAFIAGCVSPDROZ-UHFFFAOYSA-N
MW1106.22 g/mol
LogP12.27
Rot. Bonds8

About tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane

tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane (PubChem CID 161242631) has the molecular formula C59H77BrN8O8 and a molecular weight of 1106.22 g/mol. Its IUPAC name is tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane.

Molecular Properties

Compound Nametert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane
PubChem CID161242631
Molecular FormulaC59H77BrN8O8
Molecular Weight1106.22 g/mol
Exact Mass1104.50
IUPAC Nametert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane
SMILESC.CC(C)(C)C(=O)Cc1ccc(O)cc1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Br)cc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Oc4ccc(CC(=O)C(C)(C)C)cc4)cc3n2)CC1
InChIInChI=1S/C29H36N4O4.C17H21BrN4O2.C12H16O2.CH4/c1-28(2,3)25(34)17-20-7-9-21(10-8-20)36-22-11-12-23-24(18-22)31-26(19-30-23)32-13-15-33(16-14-32)27(35)37-29(4,5)6;1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-11-19-13-5-4-12(18)10-14(13)20-15;1-12(2,3)11(14)8-9-4-6-10(13)7-5-9;/h7-12,18-19H,13-17H2,1-6H3;4-5,10-11H,6-9H2,1-3H3;4-7,13H,8H2,1-3H3;1H4
InChIKeyVAFIAGCVSPDROZ-UHFFFAOYSA-N
XLogP12.27
TPSA180.72 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.22
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane with MolForge

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Related Compounds

tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 175739710
1-[4-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 149259043
tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane
CID 160523979
tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate
CID 162392846
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid
CID 68505498
tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146241574
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158804700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane?
The IUPAC name of tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane (CID 161242631) is tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane.
What is the SMILES notation for tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane?
The canonical SMILES for tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane is C.CC(C)(C)C(=O)Cc1ccc(O)cc1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Br)cc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Oc4ccc(CC(=O)C(C)(C)C)cc4)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane?
The InChIKey is VAFIAGCVSPDROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4.C17H21BrN4O2.C12H16O2.CH4/c1-28(2,3)25(34)17-20-7-9-21(10-8-20)36-22-11-12-23-24(18-22)31-26(19-30-23)32-13-15-33(16-14-32)27(35)37-29(4,5)6;1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-11-19-13-5-4-12(18)10-14(13)20-15;1-12(2,3)11(14)8-9-4-6-10(13)7-5-9;/h7-12,18-19H,13-17H2,1-6H3;4-5,10-11H,6-9H2,1-3H3;4-7,13H,8H2,1-3H3;1H4.
What are the key properties of tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane?
tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane has a molecular weight of 1106.22 g/mol, XLogP of 12.27, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane is sourced from PubChem (CID 161242631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).