2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H19NO2 — CID 17359933

IUPAC2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCc1ccccc1
InChIInChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2
InChIKeyBPTPHVNBXCCYGY-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.40
Rot. Bonds3

About 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 17359933) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID17359933
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCc1ccccc1
InChIInChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2
InChIKeyBPTPHVNBXCCYGY-UHFFFAOYSA-N
XLogP2.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
CID 13445150
(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
2-(2-hydroxyphenyl)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one
CID 135964374
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide
CID 55710540
3,4-diphenyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 102100803
(4R,9aR)-4-phenyl-2-(2-phenylethyl)-4,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,3-dione;hydrochloride
CID 57328011
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466
(3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11917825
(3aR,6aS)-2-[(2-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916053

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 17359933) is 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCc1ccccc1.
What is the InChIKey of 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BPTPHVNBXCCYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2.
What are the key properties of 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 257.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 17359933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).