(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone

C20H23N3O — CID 171937587

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H23N3O/c24-19(20-21-10-5-11-22-20)16-12-17-8-4-9-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-18H,4,8-9,12-14H2
InChIKeyXNRCWMOBUVCLSX-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.49
Rot. Bonds4

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone (PubChem CID 171937587) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
PubChem CID171937587
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H23N3O/c24-19(20-21-10-5-11-22-20)16-12-17-8-4-9-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-18H,4,8-9,12-14H2
InChIKeyXNRCWMOBUVCLSX-UHFFFAOYSA-N
XLogP3.49
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone
CID 171937465
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 171940283
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950606
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[4-(1,2-oxazol-5-yl)phenyl]methanone
CID 171948521
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 171940233
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 171950687
1-benzofuran-3-yl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945822

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone (CID 171937587) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone is O=C(c1ncccn1)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone?
The InChIKey is XNRCWMOBUVCLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c24-19(20-21-10-5-11-22-20)16-12-17-8-4-9-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-18H,4,8-9,12-14H2.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone has a molecular weight of 321.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone is sourced from PubChem (CID 171937587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).