tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

C34H33Br2N9O4 — CID 175505311

IUPACtert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(O)c(Br)c4n3)cn2)C(Cn2cc(-c3cnc4ccc(O)c(Br)c4n3)cn2)C1
InChIInChI=1S/C34H33Br2N9O4/c1-34(2,3)49-33(48)43-9-8-19(15-44-16-20(10-39-44)25-12-37-23-4-6-27(46)29(35)31(23)41-25)22(14-43)18-45-17-21(11-40-45)26-13-38-24-5-7-28(47)30(36)32(24)42-26/h4-7,10-13,16-17,19,22,46-47H,8-9,14-15,18H2,1-3H3
InChIKeyPGURQLAEXYCIPD-UHFFFAOYSA-N
MW791.50 g/mol
LogP6.81
Rot. Bonds6

About tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 175505311) has the molecular formula C34H33Br2N9O4 and a molecular weight of 791.50 g/mol. Its IUPAC name is tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID175505311
Molecular FormulaC34H33Br2N9O4
Molecular Weight791.50 g/mol
Exact Mass789.10
IUPAC Nametert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(O)c(Br)c4n3)cn2)C(Cn2cc(-c3cnc4ccc(O)c(Br)c4n3)cn2)C1
InChIInChI=1S/C34H33Br2N9O4/c1-34(2,3)49-33(48)43-9-8-19(15-44-16-20(10-39-44)25-12-37-23-4-6-27(46)29(35)31(23)41-25)22(14-43)18-45-17-21(11-40-45)26-13-38-24-5-7-28(47)30(36)32(24)42-26/h4-7,10-13,16-17,19,22,46-47H,8-9,14-15,18H2,1-3H3
InChIKeyPGURQLAEXYCIPD-UHFFFAOYSA-N
XLogP6.81
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.50
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 164870502
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate
CID 174606404
tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155740342
tert-butyl 2-[[4-[8-chloro-7-[2-methyl-1-(1-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 170562254
tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166513769
tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171919908
tert-butyl N-[2-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]ethyl]carbamate
CID 146020705
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 3-[4-(3H-benzimidazol-5-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 140700037
tert-butyl (3R)-3-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 90288629
tert-butyl 4-[4-[6-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 159468850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 175505311) is tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(O)c(Br)c4n3)cn2)C(Cn2cc(-c3cnc4ccc(O)c(Br)c4n3)cn2)C1.
What is the InChIKey of tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PGURQLAEXYCIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Br2N9O4/c1-34(2,3)49-33(48)43-9-8-19(15-44-16-20(10-39-44)25-12-37-23-4-6-27(46)29(35)31(23)41-25)22(14-43)18-45-17-21(11-40-45)26-13-38-24-5-7-28(47)30(36)32(24)42-26/h4-7,10-13,16-17,19,22,46-47H,8-9,14-15,18H2,1-3H3.
What are the key properties of tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 791.50 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175505311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).