3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone

C13H18N2O2 — CID 45111537

IUPAC3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC3CCC2CNC3)o1
InChIInChI=1S/C13H18N2O2/c1-9-2-5-12(17-9)13(16)15-8-10-3-4-11(15)7-14-6-10/h2,5,10-11,14H,3-4,6-8H2,1H3
InChIKeyLUNWDUFQTJURFF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.41
Rot. Bonds1

About 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone

3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone (PubChem CID 45111537) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone
PubChem CID45111537
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC3CCC2CNC3)o1
InChIInChI=1S/C13H18N2O2/c1-9-2-5-12(17-9)13(16)15-8-10-3-4-11(15)7-14-6-10/h2,5,10-11,14H,3-4,6-8H2,1H3
InChIKeyLUNWDUFQTJURFF-UHFFFAOYSA-N
XLogP1.41
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chlorofuran-2-yl)-(3,6-diazabicyclo[3.2.1]octan-6-yl)methanone
CID 68602639
(4-chlorofuran-2-yl)-(3,6-diazabicyclo[3.2.2]nonan-6-yl)methanone
CID 45111539
(5-methylfuran-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704923
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl-(5-methylfuran-2-yl)methanone
CID 68602478
3,6-diazabicyclo[3.2.2]nonan-6-yl-(6-methoxy-2-pyridinyl)methanone
CID 146602419
3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
CID 107069604
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 66261406
(3aS,7aR)-1-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 124798570
3-methyl-4-(5-methylfuran-2-carbonyl)piperazine-2,6-dione
CID 66063481
3-methyl-4-(5-methylfuran-2-carbonyl)piperazin-2-one
CID 63373501
[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[3-fluoro-5-(5-propylpyrimidin-2-yl)phenyl]methanone;hydrochloride
CID 171712622
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
CID 155870511

Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone?
The IUPAC name of 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone (CID 45111537) is 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone?
The canonical SMILES for 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CC3CCC2CNC3)o1.
What is the InChIKey of 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone?
The InChIKey is LUNWDUFQTJURFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-2-5-12(17-9)13(16)15-8-10-3-4-11(15)7-14-6-10/h2,5,10-11,14H,3-4,6-8H2,1H3.
What are the key properties of 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone?
3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.2.2]nonan-6-yl-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 45111537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).