2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole

C13H21N3O — CID 81490315

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(CN2CCC3CCC(C2)N3)oc1C
InChIInChI=1S/C13H21N3O/c1-9-10(2)17-13(14-9)8-16-6-5-11-3-4-12(7-16)15-11/h11-12,15H,3-8H2,1-2H3
InChIKeyPGTWXSFMVIBQGU-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.62
Rot. Bonds2

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole

2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole (PubChem CID 81490315) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole
PubChem CID81490315
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(CN2CCC3CCC(C2)N3)oc1C
InChIInChI=1S/C13H21N3O/c1-9-10(2)17-13(14-9)8-16-6-5-11-3-4-12(7-16)15-11/h11-12,15H,3-8H2,1-2H3
InChIKeyPGTWXSFMVIBQGU-UHFFFAOYSA-N
XLogP1.62
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 81493821
4,5-dimethyl-2-[(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-oxazole
CID 71985448
(3S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-ol
CID 107226246
[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961231
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N,3-dimethylpiperidin-4-amine
CID 114180494
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-amine;dihydrochloride
CID 119910249
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918697
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-methylpiperidin-4-amine;dihydrochloride
CID 119923701
5-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129491666
1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 61204064
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperidin-4-amine
CID 114180493
4,5-dimethyl-2-[(3-pyridin-4-yloxypyrrolidin-1-yl)methyl]-1,3-oxazole
CID 75384821

Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole (CID 81490315) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole is Cc1nc(CN2CCC3CCC(C2)N3)oc1C.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole?
The InChIKey is PGTWXSFMVIBQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9-10(2)17-13(14-9)8-16-6-5-11-3-4-12(7-16)15-11/h11-12,15H,3-8H2,1-2H3.
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole?
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole has a molecular weight of 235.33 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 81490315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).