(1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

C13H14N4O2 — CID 50919183

IUPAC(1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCCC[C@H]1C[C@]2(O)C[C@](C#N)(C(=O)N2)C1(C#N)C#N
InChIInChI=1S/C13H14N4O2/c1-2-3-9-4-13(19)5-11(6-14,10(18)17-13)12(9,7-15)8-16/h9,19H,2-5H2,1H3,(H,17,18)/t9-,11-,13-/m0/s1
InChIKeyVNMZDLQMJGAUBM-GAFUQQFSSA-N
MW258.28 g/mol
LogP0.56
Rot. Bonds2

About (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

(1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 50919183) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID50919183
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCCC[C@H]1C[C@]2(O)C[C@](C#N)(C(=O)N2)C1(C#N)C#N
InChIInChI=1S/C13H14N4O2/c1-2-3-9-4-13(19)5-11(6-14,10(18)17-13)12(9,7-15)8-16/h9,19H,2-5H2,1H3,(H,17,18)/t9-,11-,13-/m0/s1
InChIKeyVNMZDLQMJGAUBM-GAFUQQFSSA-N
XLogP0.56
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 50919183) is (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is CCC[C@H]1C[C@]2(O)C[C@](C#N)(C(=O)N2)C1(C#N)C#N.
What is the InChIKey of (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is VNMZDLQMJGAUBM-GAFUQQFSSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-3-9-4-13(19)5-11(6-14,10(18)17-13)12(9,7-15)8-16/h9,19H,2-5H2,1H3,(H,17,18)/t9-,11-,13-/m0/s1.
What are the key properties of (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
(1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 258.28 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 50919183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).