2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C20H28BN3O2 — CID 169112889

IUPAC2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCN1CCN(c2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2)CC1
InChIInChI=1S/C20H28BN3O2/c1-19(2)20(3,4)26-21(25-19)16-8-6-15-7-9-18(22-17(15)14-16)24-12-10-23(5)11-13-24/h6-9,14H,10-13H2,1-5H3
InChIKeyOCYGVXHUXJUQJW-UHFFFAOYSA-N
MW353.28 g/mol
LogP2.29
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 169112889) has the molecular formula C20H28BN3O2 and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID169112889
Molecular FormulaC20H28BN3O2
Molecular Weight353.28 g/mol
Exact Mass353.23
IUPAC Name2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCN1CCN(c2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2)CC1
InChIInChI=1S/C20H28BN3O2/c1-19(2)20(3,4)26-21(25-19)16-8-6-15-7-9-18(22-17(15)14-16)24-12-10-23(5)11-13-24/h6-9,14H,10-13H2,1-5H3
InChIKeyOCYGVXHUXJUQJW-UHFFFAOYSA-N
XLogP2.29
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 169112889) is 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CN1CCN(c2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is OCYGVXHUXJUQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BN3O2/c1-19(2)20(3,4)26-21(25-19)16-8-6-15-7-9-18(22-17(15)14-16)24-12-10-23(5)11-13-24/h6-9,14H,10-13H2,1-5H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 353.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 169112889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).