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

C25H25N3O4 — CID 46465259

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

N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 46465259) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
• PubChem CID: 46465259
• Molecular Formula: C25H25N3O4
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.18
• IUPAC Name: N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
• SMILES: N#Cc1cccc(COc2cccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)c2)c1
• InChI: InChI=1S/C25H25N3O4/c26-15-17-5-3-6-18(13-17)16-32-20-8-4-7-19(14-20)27-23(29)11-12-28-24(30)21-9-1-2-10-22(21)25(28)31/h3-8,13-14,21-22H,1-2,9-12,16H2,(H,27,29)
• InChIKey: IFPVXAIKUOUXRF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	3.64
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 N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?

The IUPAC name of N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 46465259) is N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

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

The canonical SMILES for N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is N#Cc1cccc(COc2cccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)c2)c1.

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

The InChIKey is IFPVXAIKUOUXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c26-15-17-5-3-6-18(13-17)16-32-20-8-4-7-19(14-20)27-23(29)11-12-28-24(30)21-9-1-2-10-22(21)25(28)31/h3-8,13-14,21-22H,1-2,9-12,16H2,(H,27,29).

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

N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 431.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 46465259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).