[4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid

C12H16BN3O3 — CID 90356558

IUPAC[4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid
SMILESCN1CCN(c2nccc3oc(B(O)O)cc23)CC1
InChIInChI=1S/C12H16BN3O3/c1-15-4-6-16(7-5-15)12-9-8-11(13(17)18)19-10(9)2-3-14-12/h2-3,8,17-18H,4-7H2,1H3
InChIKeyOVCQJTDQVGFNBS-UHFFFAOYSA-N
MW261.09 g/mol
LogP-0.74
Rot. Bonds2

About [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid

[4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid (PubChem CID 90356558) has the molecular formula C12H16BN3O3 and a molecular weight of 261.09 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid
PubChem CID90356558
Molecular FormulaC12H16BN3O3
Molecular Weight261.09 g/mol
Exact Mass261.13
IUPAC Name[4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid
SMILESCN1CCN(c2nccc3oc(B(O)O)cc23)CC1
InChIInChI=1S/C12H16BN3O3/c1-15-4-6-16(7-5-15)12-9-8-11(13(17)18)19-10(9)2-3-14-12/h2-3,8,17-18H,4-7H2,1H3
InChIKeyOVCQJTDQVGFNBS-UHFFFAOYSA-N
XLogP-0.74
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
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 [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid?
The IUPAC name of [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid (CID 90356558) is [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid is CN1CCN(c2nccc3oc(B(O)O)cc23)CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid?
The InChIKey is OVCQJTDQVGFNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O3/c1-15-4-6-16(7-5-15)12-9-8-11(13(17)18)19-10(9)2-3-14-12/h2-3,8,17-18H,4-7H2,1H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid?
[4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid has a molecular weight of 261.09 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)furo[3,2-c]pyridin-2-yl]boronic acid is sourced from PubChem (CID 90356558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).