(S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol

C12H19N3O — CID 155543971

IUPAC(S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1[C@@H](O)[C@@H]1CC2CCN1CC2
InChIInChI=1S/C12H19N3O/c1-14-7-4-13-12(14)11(16)10-8-9-2-5-15(10)6-3-9/h4,7,9-11,16H,2-3,5-6,8H2,1H3/t10-,11-/m0/s1
InChIKeyIVIINKCQNPEJHK-QWRGUYRKSA-N
MW221.30 g/mol
LogP0.94
Rot. Bonds2

About (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol

(S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol (PubChem CID 155543971) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name(S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol
PubChem CID155543971
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1[C@@H](O)[C@@H]1CC2CCN1CC2
InChIInChI=1S/C12H19N3O/c1-14-7-4-13-12(14)11(16)10-8-9-2-5-15(10)6-3-9/h4,7,9-11,16H,2-3,5-6,8H2,1H3/t10-,11-/m0/s1
InChIKeyIVIINKCQNPEJHK-QWRGUYRKSA-N
XLogP0.94
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol (CID 155543971) is (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol is Cn1ccnc1[C@@H](O)[C@@H]1CC2CCN1CC2.
What is the InChIKey of (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is IVIINKCQNPEJHK-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H19N3O/c1-14-7-4-13-12(14)11(16)10-8-9-2-5-15(10)6-3-9/h4,7,9-11,16H,2-3,5-6,8H2,1H3/t10-,11-/m0/s1.
What are the key properties of (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol?
(S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 221.30 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 155543971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).