8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate

C22H28BrN5O2 — CID 174606404

IUPAC8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate
SMILESBrc1cccc2ncc(-c3cnn(CC4CCNCC4)c3)nc12.CC(C)(C)OC=O
InChIInChI=1S/C17H18BrN5.C5H10O2/c18-14-2-1-3-15-17(14)22-16(9-20-15)13-8-21-23(11-13)10-12-4-6-19-7-5-12;1-5(2,3)7-4-6/h1-3,8-9,11-12,19H,4-7,10H2;4H,1-3H3
InChIKeyAMCQJBOKXVCBMH-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.21
Rot. Bonds4

About 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate

8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate (PubChem CID 174606404) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate.

Molecular Properties

Compound Name8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate
PubChem CID174606404
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC Name8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate
SMILESBrc1cccc2ncc(-c3cnn(CC4CCNCC4)c3)nc12.CC(C)(C)OC=O
InChIInChI=1S/C17H18BrN5.C5H10O2/c18-14-2-1-3-15-17(14)22-16(9-20-15)13-8-21-23(11-13)10-12-4-6-19-7-5-12;1-5(2,3)7-4-6/h1-3,8-9,11-12,19H,4-7,10H2;4H,1-3H3
InChIKeyAMCQJBOKXVCBMH-UHFFFAOYSA-N
XLogP4.21
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate?
The IUPAC name of 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate (CID 174606404) is 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate.
What is the SMILES notation for 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate?
The canonical SMILES for 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate is Brc1cccc2ncc(-c3cnn(CC4CCNCC4)c3)nc12.CC(C)(C)OC=O.
What is the InChIKey of 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate?
The InChIKey is AMCQJBOKXVCBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5.C5H10O2/c18-14-2-1-3-15-17(14)22-16(9-20-15)13-8-21-23(11-13)10-12-4-6-19-7-5-12;1-5(2,3)7-4-6/h1-3,8-9,11-12,19H,4-7,10H2;4H,1-3H3.
What are the key properties of 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate?
8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate has a molecular weight of 474.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoxaline;tert-butyl formate is sourced from PubChem (CID 174606404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).