1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone

C12H18N2O2 — CID 102646968

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone
SMILESO=C(C1=CCCCO1)C1CN2CCN1CC2
InChIInChI=1S/C12H18N2O2/c15-12(11-3-1-2-8-16-11)10-9-13-4-6-14(10)7-5-13/h3,10H,1-2,4-9H2
InChIKeyRMQADMJZNSKOJS-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.25
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone

1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone (PubChem CID 102646968) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone
PubChem CID102646968
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone
SMILESO=C(C1=CCCCO1)C1CN2CCN1CC2
InChIInChI=1S/C12H18N2O2/c15-12(11-3-1-2-8-16-11)10-9-13-4-6-14(10)7-5-13/h3,10H,1-2,4-9H2
InChIKeyRMQADMJZNSKOJS-UHFFFAOYSA-N
XLogP0.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone (CID 102646968) is 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone is O=C(C1=CCCCO1)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone?
The InChIKey is RMQADMJZNSKOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-12(11-3-1-2-8-16-11)10-9-13-4-6-14(10)7-5-13/h3,10H,1-2,4-9H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone?
1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone has a molecular weight of 222.29 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl(3,4-dihydro-2H-pyran-6-yl)methanone is sourced from PubChem (CID 102646968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).