(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile

C15H10N4O2 — CID 723198

IUPAC(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
SMILESC[C@]1(O)NC(=O)[C@@]2(C#N)C(C#N)(C#N)[C@@]12c1ccccc1
InChIInChI=1S/C15H10N4O2/c1-12(21)15(10-5-3-2-4-6-10)13(7-16,8-17)14(15,9-18)11(20)19-12/h2-6,21H,1H3,(H,19,20)/t12-,14+,15-/m1/s1
InChIKeyJYXCAGNNQZSMQY-VHDGCEQUSA-N
MW278.27 g/mol
LogP0.32
Rot. Bonds1

About (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile

(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile (PubChem CID 723198) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile.

Molecular Properties

Compound Name(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
PubChem CID723198
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
SMILESC[C@]1(O)NC(=O)[C@@]2(C#N)C(C#N)(C#N)[C@@]12c1ccccc1
InChIInChI=1S/C15H10N4O2/c1-12(21)15(10-5-3-2-4-6-10)13(7-16,8-17)14(15,9-18)11(20)19-12/h2-6,21H,1H3,(H,19,20)/t12-,14+,15-/m1/s1
InChIKeyJYXCAGNNQZSMQY-VHDGCEQUSA-N
XLogP0.32
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
CID 98640647
1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
CID 132561908
5-hydroxy-4-methyl-2-oxo-5-phenyl-1H-pyrrole-3-carbonitrile
CID 15557434
1,6-dicyano-4-hydroxy-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 609701
(4R,5R)-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one
CID 729895
(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile
CID 51537056
(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 6994319
1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile
CID 15197828
2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
CID 13227702
(3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile
CID 98085178
(3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one
CID 101230964
4-methyl-4,5,5-triphenyl-1,3-oxazolidin-2-one
CID 67774393

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile?
The IUPAC name of (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile (CID 723198) is (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile.
What is the SMILES notation for (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile?
The canonical SMILES for (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile is C[C@]1(O)NC(=O)[C@@]2(C#N)C(C#N)(C#N)[C@@]12c1ccccc1.
What is the InChIKey of (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile?
The InChIKey is JYXCAGNNQZSMQY-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H10N4O2/c1-12(21)15(10-5-3-2-4-6-10)13(7-16,8-17)14(15,9-18)11(20)19-12/h2-6,21H,1H3,(H,19,20)/t12-,14+,15-/m1/s1.
What are the key properties of (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile?
(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile has a molecular weight of 278.27 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile is sourced from PubChem (CID 723198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).