3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone

C21H24N4O2 — CID 118450548

IUPAC3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cnccc2-c2ccccn2)CC1)N1C2COCC1C2
InChIInChI=1S/C21H24N4O2/c26-21(25-16-11-17(25)14-27-13-16)15-5-9-24(10-6-15)20-12-22-8-4-18(20)19-3-1-2-7-23-19/h1-4,7-8,12,15-17H,5-6,9-11,13-14H2
InChIKeyBWLXELJIUQXZMG-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.36
Rot. Bonds3

About 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone

3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone (PubChem CID 118450548) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone
PubChem CID118450548
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cnccc2-c2ccccn2)CC1)N1C2COCC1C2
InChIInChI=1S/C21H24N4O2/c26-21(25-16-11-17(25)14-27-13-16)15-5-9-24(10-6-15)20-12-22-8-4-18(20)19-3-1-2-7-23-19/h1-4,7-8,12,15-17H,5-6,9-11,13-14H2
InChIKeyBWLXELJIUQXZMG-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]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 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone?
The IUPAC name of 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone (CID 118450548) is 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone.
What is the SMILES notation for 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone?
The canonical SMILES for 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone is O=C(C1CCN(c2cnccc2-c2ccccn2)CC1)N1C2COCC1C2.
What is the InChIKey of 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone?
The InChIKey is BWLXELJIUQXZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-21(25-16-11-17(25)14-27-13-16)15-5-9-24(10-6-15)20-12-22-8-4-18(20)19-3-1-2-7-23-19/h1-4,7-8,12,15-17H,5-6,9-11,13-14H2.
What are the key properties of 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone?
3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone has a molecular weight of 364.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-6-azabicyclo[3.1.1]heptan-6-yl-[1-(4-pyridin-2-yl-3-pyridinyl)piperidin-4-yl]methanone is sourced from PubChem (CID 118450548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).