2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide

C25H28N2O3 — CID 7935615

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O3/c28-23(17-27-24(29)21-13-7-8-14-22(21)25(27)30)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-22H,7-8,13-17H2,(H,26,28)/t21-,22+
InChIKeyLFFQINWUVUAKKM-SZPZYZBQSA-N
MW404.51 g/mol
LogP3.50
Rot. Bonds7

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide (PubChem CID 7935615) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
PubChem CID7935615
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O3/c28-23(17-27-24(29)21-13-7-8-14-22(21)25(27)30)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-22H,7-8,13-17H2,(H,26,28)/t21-,22+
InChIKeyLFFQINWUVUAKKM-SZPZYZBQSA-N
XLogP3.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
CID 112791234
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 60544904
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide
CID 100898116
N-(3,3-diphenylpropyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 8014704
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(3,3-diphenylpropyl)acetamide
CID 47093726
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
CID 119408225
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278370
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N-(3,3-diphenylpropyl)acetamide
CID 55304583
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 97082969
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 11934827

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide (CID 7935615) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide is O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide?
The InChIKey is LFFQINWUVUAKKM-SZPZYZBQSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-23(17-27-24(29)21-13-7-8-14-22(21)25(27)30)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-22H,7-8,13-17H2,(H,26,28)/t21-,22+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide has a molecular weight of 404.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide is sourced from PubChem (CID 7935615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).