9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone

C13H19N3O — CID 171937512

IUPAC9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C13H19N3O/c1-16-8-14-7-12(16)13(17)9-5-10-3-2-4-11(6-9)15-10/h7-11,15H,2-6H2,1H3
InChIKeyTYZQMSRHNJJCQQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.52
Rot. Bonds2

About 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone

9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone (PubChem CID 171937512) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone
PubChem CID171937512
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C13H19N3O/c1-16-8-14-7-12(16)13(17)9-5-10-3-2-4-11(6-9)15-10/h7-11,15H,2-6H2,1H3
InChIKeyTYZQMSRHNJJCQQ-UHFFFAOYSA-N
XLogP1.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone?
The IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone (CID 171937512) is 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)C1CC2CCCC(C1)N2.
What is the InChIKey of 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone?
The InChIKey is TYZQMSRHNJJCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-16-8-14-7-12(16)13(17)9-5-10-3-2-4-11(6-9)15-10/h7-11,15H,2-6H2,1H3.
What are the key properties of 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone?
9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone has a molecular weight of 233.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azabicyclo[3.3.1]nonan-3-yl-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 171937512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).