(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone

C21H31BN2O3 — CID 171939360

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
SMILESCN1C2CCCC1CC(C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C2
InChIInChI=1S/C21H31BN2O3/c1-20(2)21(3,4)27-22(26-20)15-9-10-18(23-13-15)19(25)14-11-16-7-6-8-17(12-14)24(16)5/h9-10,13-14,16-17H,6-8,11-12H2,1-5H3
InChIKeyKRISSMWOAGLOBD-UHFFFAOYSA-N
MW370.30 g/mol
LogP2.83
Rot. Bonds3

About (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone (PubChem CID 171939360) has the molecular formula C21H31BN2O3 and a molecular weight of 370.30 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
PubChem CID171939360
Molecular FormulaC21H31BN2O3
Molecular Weight370.30 g/mol
Exact Mass370.24
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
SMILESCN1C2CCCC1CC(C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C2
InChIInChI=1S/C21H31BN2O3/c1-20(2)21(3,4)27-22(26-20)15-9-10-18(23-13-15)19(25)14-11-16-7-6-8-17(12-14)24(16)5/h9-10,13-14,16-17H,6-8,11-12H2,1-5H3
InChIKeyKRISSMWOAGLOBD-UHFFFAOYSA-N
XLogP2.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone 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 (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone (CID 171939360) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone is CN1C2CCCC1CC(C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C2.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone?
The InChIKey is KRISSMWOAGLOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN2O3/c1-20(2)21(3,4)27-22(26-20)15-9-10-18(23-13-15)19(25)14-11-16-7-6-8-17(12-14)24(16)5/h9-10,13-14,16-17H,6-8,11-12H2,1-5H3.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone has a molecular weight of 370.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 171939360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).