(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

C18H16N4O3 — CID 98343380

IUPAC(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCOc1ccc([C@@H]2C[C@]3(O)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1
InChIInChI=1S/C18H16N4O3/c1-11-17(10-21)15(23)22-18(11,24)7-14(16(17,8-19)9-20)12-3-5-13(25-2)6-4-12/h3-6,11,14,24H,7H2,1-2H3,(H,22,23)/t11-,14+,17+,18-/m1/s1
InChIKeyUOJQEHSZVBJXEH-TWLYDYHNSA-N
MW336.35 g/mol
LogP1.18
Rot. Bonds2

About (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 98343380) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID98343380
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCOc1ccc([C@@H]2C[C@]3(O)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1
InChIInChI=1S/C18H16N4O3/c1-11-17(10-21)15(23)22-18(11,24)7-14(16(17,8-19)9-20)12-3-5-13(25-2)6-4-12/h3-6,11,14,24H,7H2,1-2H3,(H,22,23)/t11-,14+,17+,18-/m1/s1
InChIKeyUOJQEHSZVBJXEH-TWLYDYHNSA-N
XLogP1.18
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98055413
(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
5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 15495793
(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
[(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea
CID 99735050
(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 7332817
(1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile
CID 50936590
(3S,5R)-3-(2-hydroxypropan-2-yl)-5-(4-methoxyphenyl)-1,2-oxazolidin-3-ol
CID 699713
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
CID 135020770

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 98343380) is (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is COc1ccc([C@@H]2C[C@]3(O)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1.
What is the InChIKey of (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is UOJQEHSZVBJXEH-TWLYDYHNSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11-17(10-21)15(23)22-18(11,24)7-14(16(17,8-19)9-20)12-3-5-13(25-2)6-4-12/h3-6,11,14,24H,7H2,1-2H3,(H,22,23)/t11-,14+,17+,18-/m1/s1.
What are the key properties of (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 336.35 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 98343380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).