(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

C19H18N4O2 — CID 98054542

IUPAC(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O
InChIInChI=1S/C19H18N4O2/c1-2-6-14-15(13-7-4-3-5-8-13)18(11-21,12-22)17(10-20)9-19(14,25)23-16(17)24/h3-5,7-8,14-15,25H,2,6,9H2,1H3,(H,23,24)/t14-,15+,17-,19+/m0/s1
InChIKeyWOGGNUSPRWNNDB-JHDROBOHSA-N
MW334.38 g/mol
LogP1.95
Rot. Bonds3

About (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 98054542) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID98054542
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O
InChIInChI=1S/C19H18N4O2/c1-2-6-14-15(13-7-4-3-5-8-13)18(11-21,12-22)17(10-20)9-19(14,25)23-16(17)24/h3-5,7-8,14-15,25H,2,6,9H2,1H3,(H,23,24)/t14-,15+,17-,19+/m0/s1
InChIKeyWOGGNUSPRWNNDB-JHDROBOHSA-N
XLogP1.95
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,4S,7S,8R)-1-hydroxy-3-oxo-8-phenyl-7-propyl-2-azabicyclo[2.2.2]octane-4,5,5-tricarbonitrile
CID 671886
(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98342007
4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 3780614
(1S,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98131534
(1R,3R,4R,5R)-5-hydroxy-3-(4-methoxyphenyl)-4-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343456
(1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 50919183
3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 23994228
trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile
CID 672522
(1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile
CID 101107534
(1R,3S,5S,8R)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98349352
(1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 930319
(1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98349534

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 98054542) is (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is CCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O.
What is the InChIKey of (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is WOGGNUSPRWNNDB-JHDROBOHSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-2-6-14-15(13-7-4-3-5-8-13)18(11-21,12-22)17(10-20)9-19(14,25)23-16(17)24/h3-5,7-8,14-15,25H,2,6,9H2,1H3,(H,23,24)/t14-,15+,17-,19+/m0/s1.
What are the key properties of (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 334.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 98054542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).