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

C19H20N4O4 — CID 51644587

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide (PubChem CID 51644587) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
• PubChem CID: 51644587
• Molecular Formula: C19H20N4O4
• Molecular Weight: 368.39 g/mol
• Exact Mass: 368.15
• IUPAC Name: 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(-c2nnco2)c1
• InChI: InChI=1S/C19H20N4O4/c24-16(21-13-5-3-4-12(10-13)17-22-20-11-27-17)8-9-23-18(25)14-6-1-2-7-15(14)19(23)26/h3-5,10-11,14-15H,1-2,6-9H2,(H,21,24)/t14-,15-/m1/s1
• InChIKey: KHCIZIINFSCYJX-HUUCEWRRSA-N
• XLogP: 2.24
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.39
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide?

The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide (CID 51644587) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide.

What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide?

The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(-c2nnco2)c1.

What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide?

The InChIKey is KHCIZIINFSCYJX-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-16(21-13-5-3-4-12(10-13)17-22-20-11-27-17)8-9-23-18(25)14-6-1-2-7-15(14)19(23)26/h3-5,10-11,14-15H,1-2,6-9H2,(H,21,24)/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-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide?

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide has a molecular weight of 368.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 51644587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).