3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone

C20H23N3O — CID 119637803

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone
SMILESCc1ccc(-c2cncc(C(=O)N3CCC4CCC(C3)N4)c2)cc1
InChIInChI=1S/C20H23N3O/c1-14-2-4-15(5-3-14)16-10-17(12-21-11-16)20(24)23-9-8-18-6-7-19(13-23)22-18/h2-5,10-12,18-19,22H,6-9,13H2,1H3
InChIKeyITNJYQLPJNZEFN-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.02
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone (PubChem CID 119637803) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone
PubChem CID119637803
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone
SMILESCc1ccc(-c2cncc(C(=O)N3CCC4CCC(C3)N4)c2)cc1
InChIInChI=1S/C20H23N3O/c1-14-2-4-15(5-3-14)16-10-17(12-21-11-16)20(24)23-9-8-18-6-7-19(13-23)22-18/h2-5,10-12,18-19,22H,6-9,13H2,1H3
InChIKeyITNJYQLPJNZEFN-UHFFFAOYSA-N
XLogP3.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride
CID 119636013
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-hydroxy-3-pyridinyl)methanone
CID 115313946
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119635571
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
CID 81483355
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119638268
3,9-diazabicyclo[4.2.1]nonan-3-yl-[6-(dimethylamino)-3-pyridinyl]methanone
CID 119636994
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
[5-(4-methylphenyl)-3-pyridinyl]-(2-methylpyrrolidin-1-yl)methanone
CID 10446398
[5-(4-methoxyphenyl)-3-pyridinyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620498
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
CID 119636568
(1-tert-butylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635107

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone (CID 119637803) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone is Cc1ccc(-c2cncc(C(=O)N3CCC4CCC(C3)N4)c2)cc1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone?
The InChIKey is ITNJYQLPJNZEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14-2-4-15(5-3-14)16-10-17(12-21-11-16)20(24)23-9-8-18-6-7-19(13-23)22-18/h2-5,10-12,18-19,22H,6-9,13H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone has a molecular weight of 321.42 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone is sourced from PubChem (CID 119637803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).