[7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid

C24H32BN5O3 — CID 131748422

IUPAC[7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid
SMILESCOc1cc2ncc(B(O)O)cc2cc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1
InChIInChI=1S/C24H32BN5O3/c1-23(2)12-17(13-24(3,4)29-23)30(5)22-8-7-19(27-28-22)18-10-15-9-16(25(31)32)14-26-20(15)11-21(18)33-6/h7-11,14,17,29,31-32H,12-13H2,1-6H3
InChIKeyPFWWJPODQJTYNX-UHFFFAOYSA-N
MW449.36 g/mol
LogP2.13
Rot. Bonds5

About [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid

[7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid (PubChem CID 131748422) has the molecular formula C24H32BN5O3 and a molecular weight of 449.36 g/mol. Its IUPAC name is [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid.

Molecular Properties

Compound Name[7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid
PubChem CID131748422
Molecular FormulaC24H32BN5O3
Molecular Weight449.36 g/mol
Exact Mass449.26
IUPAC Name[7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid
SMILESCOc1cc2ncc(B(O)O)cc2cc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1
InChIInChI=1S/C24H32BN5O3/c1-23(2)12-17(13-24(3,4)29-23)30(5)22-8-7-19(27-28-22)18-10-15-9-16(25(31)32)14-26-20(15)11-21(18)33-6/h7-11,14,17,29,31-32H,12-13H2,1-6H3
InChIKeyPFWWJPODQJTYNX-UHFFFAOYSA-N
XLogP2.13
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid?
The IUPAC name of [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid (CID 131748422) is [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid.
What is the SMILES notation for [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid?
The canonical SMILES for [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid is COc1cc2ncc(B(O)O)cc2cc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1.
What is the InChIKey of [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid?
The InChIKey is PFWWJPODQJTYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BN5O3/c1-23(2)12-17(13-24(3,4)29-23)30(5)22-8-7-19(27-28-22)18-10-15-9-16(25(31)32)14-26-20(15)11-21(18)33-6/h7-11,14,17,29,31-32H,12-13H2,1-6H3.
What are the key properties of [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid?
[7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid has a molecular weight of 449.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-3-yl]boronic acid is sourced from PubChem (CID 131748422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).