7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C16H26N2O — CID 114459904

IUPAC7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)C2CC3CCC2N3)CC1
InChIInChI=1S/C16H26N2O/c1-16(2,3)11-6-8-18(9-7-11)15(19)13-10-12-4-5-14(13)17-12/h6,12-14,17H,4-5,7-10H2,1-3H3
InChIKeyLLHSDJJMLAQOPH-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.33
Rot. Bonds1

About 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone

7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 114459904) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID114459904
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)C2CC3CCC2N3)CC1
InChIInChI=1S/C16H26N2O/c1-16(2,3)11-6-8-18(9-7-11)15(19)13-10-12-4-5-14(13)17-12/h6,12-14,17H,4-5,7-10H2,1-3H3
InChIKeyLLHSDJJMLAQOPH-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 114459904) is 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC(C)(C)C1=CCN(C(=O)C2CC3CCC2N3)CC1.
What is the InChIKey of 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is LLHSDJJMLAQOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-16(2,3)11-6-8-18(9-7-11)15(19)13-10-12-4-5-14(13)17-12/h6,12-14,17H,4-5,7-10H2,1-3H3.
What are the key properties of 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 262.40 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 114459904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).