2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

C16H26BN3O3 — CID 90143591

IUPAC2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
SMILESCN1CCC(Oc2cnc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-10-19-14(11-18-13)21-12-6-8-20(5)9-7-12/h10-12H,6-9H2,1-5H3
InChIKeyQKSKNZLQMWZXAJ-UHFFFAOYSA-N
MW319.21 g/mol
LogP1.25
Rot. Bonds3

About 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine (PubChem CID 90143591) has the molecular formula C16H26BN3O3 and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
PubChem CID90143591
Molecular FormulaC16H26BN3O3
Molecular Weight319.21 g/mol
Exact Mass319.21
IUPAC Name2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
SMILESCN1CCC(Oc2cnc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-10-19-14(11-18-13)21-12-6-8-20(5)9-7-12/h10-12H,6-9H2,1-5H3
InChIKeyQKSKNZLQMWZXAJ-UHFFFAOYSA-N
XLogP1.25
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine?
The IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine (CID 90143591) is 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine is CN1CCC(Oc2cnc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine?
The InChIKey is QKSKNZLQMWZXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-10-19-14(11-18-13)21-12-6-8-20(5)9-7-12/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine?
2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine has a molecular weight of 319.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine is sourced from PubChem (CID 90143591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).