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

C25H23N3O5 — CID 56508213

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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide (PubChem CID 56508213) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
• PubChem CID: 56508213
• Molecular Formula: C25H23N3O5
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.16
• IUPAC Name: 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C25H23N3O5/c29-21(12-13-27-22(30)17-8-1-2-9-18(17)23(27)31)26-15-6-5-7-16(14-15)28-24(32)19-10-3-4-11-20(19)25(28)33/h3-7,10-11,14,17-18H,1-2,8-9,12-13H2,(H,26,29)
• InChIKey: GRENVNHUJRKQHR-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide (CID 56508213) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide.

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

The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1.

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

The InChIKey is GRENVNHUJRKQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c29-21(12-13-27-22(30)17-8-1-2-9-18(17)23(27)31)26-15-6-5-7-16(14-15)28-24(32)19-10-3-4-11-20(19)25(28)33/h3-7,10-11,14,17-18H,1-2,8-9,12-13H2,(H,26,29).

What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide has a molecular weight of 445.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide is sourced from PubChem (CID 56508213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).