3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide

C21H26N4O5 — CID 51533923

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide
SMILESCCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C21H26N4O5/c1-2-10-24(13-17-22-23-19(30-17)16-8-5-12-29-16)18(26)9-11-25-20(27)14-6-3-4-7-15(14)21(25)28/h5,8,12,14-15H,2-4,6-7,9-11,13H2,1H3/t14-,15-/m1/s1
InChIKeyIWCZCGDOPASOJG-HUUCEWRRSA-N
MW414.46 g/mol
LogP2.63
Rot. Bonds8

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide (PubChem CID 51533923) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide
PubChem CID51533923
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide
SMILESCCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C21H26N4O5/c1-2-10-24(13-17-22-23-19(30-17)16-8-5-12-29-16)18(26)9-11-25-20(27)14-6-3-4-7-15(14)21(25)28/h5,8,12,14-15H,2-4,6-7,9-11,13H2,1H3/t14-,15-/m1/s1
InChIKeyIWCZCGDOPASOJG-HUUCEWRRSA-N
XLogP2.63
TPSA109.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide (CID 51533923) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide is CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide?
The InChIKey is IWCZCGDOPASOJG-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-2-10-24(13-17-22-23-19(30-17)16-8-5-12-29-16)18(26)9-11-25-20(27)14-6-3-4-7-15(14)21(25)28/h5,8,12,14-15H,2-4,6-7,9-11,13H2,1H3/t14-,15-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide has a molecular weight of 414.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropanamide is sourced from PubChem (CID 51533923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).