1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol

C11H18N4O — CID 79970342

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)C1CN2CCN1CC2
InChIInChI=1S/C11H18N4O/c1-13-3-2-12-11(13)10(16)9-8-14-4-6-15(9)7-5-14/h2-3,9-10,16H,4-8H2,1H3
InChIKeyWWWXKAVYXHSVQR-UHFFFAOYSA-N
MW222.29 g/mol
LogP-0.55
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol

1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol (PubChem CID 79970342) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol
PubChem CID79970342
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)C1CN2CCN1CC2
InChIInChI=1S/C11H18N4O/c1-13-3-2-12-11(13)10(16)9-8-14-4-6-15(9)7-5-14/h2-3,9-10,16H,4-8H2,1H3
InChIKeyWWWXKAVYXHSVQR-UHFFFAOYSA-N
XLogP-0.55
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol
CID 79969029
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529815
(R)-(1-methylimidazol-2-yl)-(1-propan-2-ylpiperidin-4-yl)methanol
CID 176633384
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(1-ethylimidazol-2-yl)-N-methylmethanamine
CID 79974244
(4-ethylcyclohexyl)-(1-methylimidazol-2-yl)methanol
CID 65393926
methane;1-(1-methylimidazol-2-yl)ethanol
CID 174578222
(1-methylimidazol-2-yl)-[1-(2-methylsulfonylphenyl)piperidin-4-yl]methanol
CID 133395796
(1-methylimidazol-2-yl)-(thian-2-yl)methanol
CID 80622450
(1-methylimidazol-2-yl)-[1-(4,5,6-trimethylpyrimidin-2-yl)piperidin-4-yl]methanol
CID 162635184
(1-methylimidazol-2-yl)-[1-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
CID 72853066
1-(4-fluorophenyl)-2-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanol
CID 75434389
(1S)-1-(4-fluorophenyl)-2-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanol
CID 97092115

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol (CID 79970342) is 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol is Cn1ccnc1C(O)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol?
The InChIKey is WWWXKAVYXHSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-13-3-2-12-11(13)10(16)9-8-14-4-6-15(9)7-5-14/h2-3,9-10,16H,4-8H2,1H3.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol?
1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol has a molecular weight of 222.29 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 79970342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).