5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride

C12H20ClN3O — CID 120966375

IUPAC5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride
SMILESCc1cc(CN2CCC3CCC(C2)N3)on1.Cl
InChIInChI=1S/C12H19N3O.ClH/c1-9-6-12(16-14-9)8-15-5-4-10-2-3-11(7-15)13-10;/h6,10-11,13H,2-5,7-8H2,1H3;1H
InChIKeyWHMFBBZBCUZWOM-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.73
Rot. Bonds2

About 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride

5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride (PubChem CID 120966375) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride
PubChem CID120966375
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride
SMILESCc1cc(CN2CCC3CCC(C2)N3)on1.Cl
InChIInChI=1S/C12H19N3O.ClH/c1-9-6-12(16-14-9)8-15-5-4-10-2-3-11(7-15)13-10;/h6,10-11,13H,2-5,7-8H2,1H3;1H
InChIKeyWHMFBBZBCUZWOM-UHFFFAOYSA-N
XLogP1.73
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,2-oxazole
CID 97004937
5-[(3-fluoropiperidin-1-yl)methyl]-3-methyl-1,2-oxazole
CID 171704888
[4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]methanamine
CID 114961443
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
2-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120967190
3-methyl-5-[[3-(3-methylbutoxy)pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 71859846
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1,2-oxazole;hydrochloride
CID 119927525
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]ethanamine
CID 63594677
3-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,2-oxazole
CID 53017358
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-methyl-1,3-thiazole
CID 115314298
5-[[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 95313681
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole
CID 81490315

Frequently Asked Questions

What is the IUPAC name of 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride (CID 120966375) is 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride is Cc1cc(CN2CCC3CCC(C2)N3)on1.Cl.
What is the InChIKey of 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride?
The InChIKey is WHMFBBZBCUZWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.ClH/c1-9-6-12(16-14-9)8-15-5-4-10-2-3-11(7-15)13-10;/h6,10-11,13H,2-5,7-8H2,1H3;1H.
What are the key properties of 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride?
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 120966375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).