N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide

C26H27N3O6 — CID 51512088

About N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide

N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide (PubChem CID 51512088) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide
• PubChem CID: 51512088
• Molecular Formula: C26H27N3O6
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.19
• IUPAC Name: N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide
• SMILES: COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
• InChI: InChI=1S/C26H27N3O6/c1-34-21-15-20(28-24(31)16-8-4-3-5-9-16)22(35-2)14-19(21)27-23(30)12-13-29-25(32)17-10-6-7-11-18(17)26(29)33/h3-9,14-15,17-18H,10-13H2,1-2H3,(H,27,30)(H,28,31)/t17-,18-/m0/s1
• InChIKey: PDOQZTULYUMGTA-ROUUACIJSA-N
• XLogP: 3.24
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide?

The IUPAC name of N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide (CID 51512088) is N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide.

What is the SMILES notation for N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide?

The canonical SMILES for N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide is COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.

What is the InChIKey of N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide?

The InChIKey is PDOQZTULYUMGTA-ROUUACIJSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-34-21-15-20(28-24(31)16-8-4-3-5-9-16)22(35-2)14-19(21)27-23(30)12-13-29-25(32)17-10-6-7-11-18(17)26(29)33/h3-9,14-15,17-18H,10-13H2,1-2H3,(H,27,30)(H,28,31)/t17-,18-/m0/s1.

What are the key properties of N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide?

N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide has a molecular weight of 477.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide is sourced from PubChem (CID 51512088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).