tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

C22H26BrN5O2 — CID 67539076

IUPACtert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2cc(-c3cnc4cccc(Br)c4n3)cn2)C1
InChIInChI=1S/C22H26BrN5O2/c1-22(2,3)30-21(29)27-9-5-6-15(12-27)13-28-14-16(10-25-28)19-11-24-18-8-4-7-17(23)20(18)26-19/h4,7-8,10-11,14-15H,5-6,9,12-13H2,1-3H3
InChIKeyHTWYYDNRQFFQHR-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 67539076) has the molecular formula C22H26BrN5O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID67539076
Molecular FormulaC22H26BrN5O2
Molecular Weight472.39 g/mol
Exact Mass471.13
IUPAC Nametert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2cc(-c3cnc4cccc(Br)c4n3)cn2)C1
InChIInChI=1S/C22H26BrN5O2/c1-22(2,3)30-21(29)27-9-5-6-15(12-27)13-28-14-16(10-25-28)19-11-24-18-8-4-7-17(23)20(18)26-19/h4,7-8,10-11,14-15H,5-6,9,12-13H2,1-3H3
InChIKeyHTWYYDNRQFFQHR-UHFFFAOYSA-N
XLogP4.90
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 67539076) is tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2cc(-c3cnc4cccc(Br)c4n3)cn2)C1.
What is the InChIKey of tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is HTWYYDNRQFFQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2/c1-22(2,3)30-21(29)27-9-5-6-15(12-27)13-28-14-16(10-25-28)19-11-24-18-8-4-7-17(23)20(18)26-19/h4,7-8,10-11,14-15H,5-6,9,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 472.39 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67539076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).