3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide

C20H24N2O3 — CID 132761001

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
SMILESCCC(NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C20H24N2O3/c1-2-17(14-8-4-3-5-9-14)21-18(23)12-13-22-19(24)15-10-6-7-11-16(15)20(22)25/h3-9,15-17H,2,10-13H2,1H3,(H,21,23)/t15-,16+,17?
InChIKeyQZIKXVFTNGXNFJ-SJPCQFCGSA-N
MW340.42 g/mol
LogP2.60
Rot. Bonds6

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide (PubChem CID 132761001) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
PubChem CID132761001
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
SMILESCCC(NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C20H24N2O3/c1-2-17(14-8-4-3-5-9-14)21-18(23)12-13-22-19(24)15-10-6-7-11-16(15)20(22)25/h3-9,15-17H,2,10-13H2,1H3,(H,21,23)/t15-,16+,17?
InChIKeyQZIKXVFTNGXNFJ-SJPCQFCGSA-N
XLogP2.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 99941505
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
CID 133249974
4-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-phenylpropyl]butanamide
CID 92685405
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 51525831
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 8500657
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 8779212
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide
CID 46440756
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 94623508
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132655559

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide (CID 132761001) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide is CCC(NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide?
The InChIKey is QZIKXVFTNGXNFJ-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-17(14-8-4-3-5-9-14)21-18(23)12-13-22-19(24)15-10-6-7-11-16(15)20(22)25/h3-9,15-17H,2,10-13H2,1H3,(H,21,23)/t15-,16+,17?.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide has a molecular weight of 340.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide is sourced from PubChem (CID 132761001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).