(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile

C26H27N3O2 — CID 159966161

IUPAC(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
SMILESCN1Cc2cc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@]45CC[C@H](CN4)C5)cc3)ccc2C1=O
InChIInChI=1S/C26H27N3O2/c1-29-16-22-12-21(6-7-23(22)25(29)31)20-4-2-17(3-5-20)10-19(14-27)11-24(30)26-9-8-18(13-26)15-28-26/h2-7,12,18-19,28H,8-11,13,15-16H2,1H3/t18-,19+,26-/m0/s1
InChIKeyODYONTYGAMPSDX-ANSQWYIGSA-N
MW413.52 g/mol
LogP3.72
Rot. Bonds6

About (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile

(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile (PubChem CID 159966161) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
PubChem CID159966161
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
SMILESCN1Cc2cc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@]45CC[C@H](CN4)C5)cc3)ccc2C1=O
InChIInChI=1S/C26H27N3O2/c1-29-16-22-12-21(6-7-23(22)25(29)31)20-4-2-17(3-5-20)10-19(14-27)11-24(30)26-9-8-18(13-26)15-28-26/h2-7,12,18-19,28H,8-11,13,15-16H2,1H3/t18-,19+,26-/m0/s1
InChIKeyODYONTYGAMPSDX-ANSQWYIGSA-N
XLogP3.72
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile with MolForge

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Related Compounds

4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile
CID 159470600
tert-butyl (1R,4R)-1-[[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430969
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86272028
(1S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86275612
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
CID 157017376
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile
CID 153244781
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158754424
N-cyclopropyl-4-(2-methyl-1-oxo-3H-isoindol-5-yl)benzamide
CID 155505202
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159169710
tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
CID 175210971
(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
CID 58392934

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The IUPAC name of (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile (CID 159966161) is (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The canonical SMILES for (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile is CN1Cc2cc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@]45CC[C@H](CN4)C5)cc3)ccc2C1=O.
What is the InChIKey of (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The InChIKey is ODYONTYGAMPSDX-ANSQWYIGSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-29-16-22-12-21(6-7-23(22)25(29)31)20-4-2-17(3-5-20)10-19(14-27)11-24(30)26-9-8-18(13-26)15-28-26/h2-7,12,18-19,28H,8-11,13,15-16H2,1H3/t18-,19+,26-/m0/s1.
What are the key properties of (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile has a molecular weight of 413.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 159966161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).