2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone

C19H30N4O2 — CID 110213886

IUPAC2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CN1C2CCC1CC(O)(c1nccn1C)C2
InChIInChI=1S/C19H30N4O2/c1-14-5-3-4-9-22(14)17(24)13-23-15-6-7-16(23)12-19(25,11-15)18-20-8-10-21(18)2/h8,10,14-16,25H,3-7,9,11-13H2,1-2H3
InChIKeyJNJHGBCNQQJILI-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.64
Rot. Bonds3

About 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone

2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 110213886) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID110213886
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CN1C2CCC1CC(O)(c1nccn1C)C2
InChIInChI=1S/C19H30N4O2/c1-14-5-3-4-9-22(14)17(24)13-23-15-6-7-16(23)12-19(25,11-15)18-20-8-10-21(18)2/h8,10,14-16,25H,3-7,9,11-13H2,1-2H3
InChIKeyJNJHGBCNQQJILI-UHFFFAOYSA-N
XLogP1.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone (CID 110213886) is 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CN1C2CCC1CC(O)(c1nccn1C)C2.
What is the InChIKey of 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is JNJHGBCNQQJILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14-5-3-4-9-22(14)17(24)13-23-15-6-7-16(23)12-19(25,11-15)18-20-8-10-21(18)2/h8,10,14-16,25H,3-7,9,11-13H2,1-2H3.
What are the key properties of 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 346.48 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 110213886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).