(3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H24N2O2 — CID 51513517

IUPAC(3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24N2O2/c1-24(16-25-22(26)19-14-8-9-15-20(19)23(25)27)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-13,19-21H,14-16H2,1H3/t19-,20+
InChIKeySTGZTOKYIHBLQL-BGYRXZFFSA-N
MW360.46 g/mol
LogP3.62
Rot. Bonds5

About (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51513517) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51513517
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24N2O2/c1-24(16-25-22(26)19-14-8-9-15-20(19)23(25)27)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-13,19-21H,14-16H2,1H3/t19-,20+
InChIKeySTGZTOKYIHBLQL-BGYRXZFFSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(5S)-3-Benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 40633600
3-Hexyl-5,5-diphenylimidazolidine-2,4-dione
CID 24860362
3-Benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 4804492
N-(benzhydrylcarbamoyl)pentanamide
CID 1916664
1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 57386014
1-Benzyl-4-phenylpyrrolidin-2-one
CID 2843346
3-Ethyl-5,5-diphenylhydantoin
CID 602103
2-[[Benzyl(methyl)amino]methyl]isoindole-1,3-dione
CID 732239
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(3-methylbutyl)acetamide
CID 2586807
2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2902740
5-[2-(4-Benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
CID 2954380
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2971730

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51513517) is (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is STGZTOKYIHBLQL-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-24(16-25-22(26)19-14-8-9-15-20(19)23(25)27)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-13,19-21H,14-16H2,1H3/t19-,20+.
What are the key properties of (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 360.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51513517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).