(2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile

C22H25N3O2 — CID 127050023

IUPAC(2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESC[C@H]1C=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H25N3O2/c1-15-9-10-17-14-24(13-16-6-3-2-4-7-16)21(26)20(17)19(15)22(27)25-11-5-8-18(25)12-23/h2-4,6-7,9-10,15,17-20H,5,8,11,13-14H2,1H3/t15-,17-,18-,19+,20-/m0/s1
InChIKeyXFGKOFAIVWCISD-XCZFOBESSA-N
MW363.46 g/mol
LogP2.60
Rot. Bonds3

About (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 127050023) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID127050023
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESC[C@H]1C=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H25N3O2/c1-15-9-10-17-14-24(13-16-6-3-2-4-7-16)21(26)20(17)19(15)22(27)25-11-5-8-18(25)12-23/h2-4,6-7,9-10,15,17-20H,5,8,11,13-14H2,1H3/t15-,17-,18-,19+,20-/m0/s1
InChIKeyXFGKOFAIVWCISD-XCZFOBESSA-N
XLogP2.60
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(3aS,4R,7aR)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
CID 127050022
4-[(7-Cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
CID 24758865
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2971730
1-(1-Phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione
CID 15014566
N-benzyl-2-[(3R,4R)-1-butyl-4-methyl-2-oxopyrrolidin-3-yl]acetamide
CID 24789377
(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 127050628
(3aR,6S,7R,7aS)-2-benzyl-6-methyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 127050629
2-benzyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 250491
2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2849747
2-benzyl-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2864997
(2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
CID 127051277
N-benzyl-2-[(3R,4R)-1-cyclohexyl-4-methyl-2-oxopyrrolidin-3-yl]acetamide
CID 24793591

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile (CID 127050023) is (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile is C[C@H]1C=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is XFGKOFAIVWCISD-XCZFOBESSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-9-10-17-14-24(13-16-6-3-2-4-7-16)21(26)20(17)19(15)22(27)25-11-5-8-18(25)12-23/h2-4,6-7,9-10,15,17-20H,5,8,11,13-14H2,1H3/t15-,17-,18-,19+,20-/m0/s1.
What are the key properties of (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 363.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 127050023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).