(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone

C22H27N3O3 — CID 171940358

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)c(OC)n1
InChIInChI=1S/C22H27N3O3/c1-27-21-19(13-23-22(24-21)28-2)20(26)16-11-17-9-6-10-18(12-16)25(17)14-15-7-4-3-5-8-15/h3-5,7-8,13,16-18H,6,9-12,14H2,1-2H3
InChIKeyQSORGHBLHPSLJG-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.51
Rot. Bonds6

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone (PubChem CID 171940358) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone
PubChem CID171940358
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)c(OC)n1
InChIInChI=1S/C22H27N3O3/c1-27-21-19(13-23-22(24-21)28-2)20(26)16-11-17-9-6-10-18(12-16)25(17)14-15-7-4-3-5-8-15/h3-5,7-8,13,16-18H,6,9-12,14H2,1-2H3
InChIKeyQSORGHBLHPSLJG-UHFFFAOYSA-N
XLogP3.51
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone with MolForge

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940355
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
(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)-(2,4-dimethylphenyl)methanone
CID 171944441
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
(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
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
CID 171940451
9-benzyl-N-methoxy-N-methyl-9-azabicyclo[3.3.1]nonane-3-carboxamide
CID 171950969
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone (CID 171940358) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone is COc1ncc(C(=O)C2CC3CCCC(C2)N3Cc2ccccc2)c(OC)n1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone?
The InChIKey is QSORGHBLHPSLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-21-19(13-23-22(24-21)28-2)20(26)16-11-17-9-6-10-18(12-16)25(17)14-15-7-4-3-5-8-15/h3-5,7-8,13,16-18H,6,9-12,14H2,1-2H3.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone is sourced from PubChem (CID 171940358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).