1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

C21H29BN4O2 — CID 140872391

IUPAC1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC1(C)OB(c2ccc(N3CCN(Cc4ccccn4)CC3)nc2)OC1(C)C
InChIInChI=1S/C21H29BN4O2/c1-20(2)21(3,4)28-22(27-20)17-8-9-19(24-15-17)26-13-11-25(12-14-26)16-18-7-5-6-10-23-18/h5-10,15H,11-14,16H2,1-4H3
InChIKeyQRRLVGLXOZGBFX-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.10
Rot. Bonds4

About 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 140872391) has the molecular formula C21H29BN4O2 and a molecular weight of 380.30 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID140872391
Molecular FormulaC21H29BN4O2
Molecular Weight380.30 g/mol
Exact Mass380.24
IUPAC Name1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC1(C)OB(c2ccc(N3CCN(Cc4ccccn4)CC3)nc2)OC1(C)C
InChIInChI=1S/C21H29BN4O2/c1-20(2)21(3,4)28-22(27-20)17-8-9-19(24-15-17)26-13-11-25(12-14-26)16-18-7-5-6-10-23-18/h5-10,15H,11-14,16H2,1-4H3
InChIKeyQRRLVGLXOZGBFX-UHFFFAOYSA-N
XLogP2.10
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.10
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 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 140872391) is 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CC1(C)OB(c2ccc(N3CCN(Cc4ccccn4)CC3)nc2)OC1(C)C.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is QRRLVGLXOZGBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN4O2/c1-20(2)21(3,4)28-22(27-20)17-8-9-19(24-15-17)26-13-11-25(12-14-26)16-18-7-5-6-10-23-18/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 380.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 140872391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).