(2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile

C21H23N3O3 — CID 11920305

IUPAC(2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile
SMILESCC(C)C[C@H](C(=O)[C@@H](C#N)c1ccccn1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H23N3O3/c1-13(2)11-18(19(25)16(12-22)17-9-5-6-10-23-17)24-20(26)14-7-3-4-8-15(14)21(24)27/h3-6,9-10,13-16,18H,7-8,11H2,1-2H3/t14-,15+,16-,18+/m0/s1
InChIKeyMOKBSNJGNVFRFU-UIBIWLFHSA-N
MW365.43 g/mol
LogP2.62
Rot. Bonds6

About (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile

(2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile (PubChem CID 11920305) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile.

Molecular Properties

Compound Name(2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile
PubChem CID11920305
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile
SMILESCC(C)C[C@H](C(=O)[C@@H](C#N)c1ccccn1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H23N3O3/c1-13(2)11-18(19(25)16(12-22)17-9-5-6-10-23-17)24-20(26)14-7-3-4-8-15(14)21(24)27/h3-6,9-10,13-16,18H,7-8,11H2,1-2H3/t14-,15+,16-,18+/m0/s1
InChIKeyMOKBSNJGNVFRFU-UIBIWLFHSA-N
XLogP2.62
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile with MolForge

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Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 46651712
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 98273921
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98244508
S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43002459
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161
(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95619124
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98576086
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42992673

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile?
The IUPAC name of (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile (CID 11920305) is (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile.
What is the SMILES notation for (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile?
The canonical SMILES for (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile is CC(C)C[C@H](C(=O)[C@@H](C#N)c1ccccn1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile?
The InChIKey is MOKBSNJGNVFRFU-UIBIWLFHSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13(2)11-18(19(25)16(12-22)17-9-5-6-10-23-17)24-20(26)14-7-3-4-8-15(14)21(24)27/h3-6,9-10,13-16,18H,7-8,11H2,1-2H3/t14-,15+,16-,18+/m0/s1.
What are the key properties of (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile?
(2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile has a molecular weight of 365.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methyl-3-oxo-2-pyridin-2-ylheptanenitrile is sourced from PubChem (CID 11920305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).