methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate

C27H26N2O5 — CID 46548364

About methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate (PubChem CID 46548364) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate
• PubChem CID: 46548364
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate
• SMILES: COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)c2)c1
• InChI: InChI=1S/C27H26N2O5/c1-34-27(33)20-8-4-6-18(16-20)12-13-19-7-5-9-21(17-19)28-24(30)14-15-29-25(31)22-10-2-3-11-23(22)26(29)32/h4-9,16-17,22-23H,2-3,10-11,14-15H2,1H3,(H,28,30)
• InChIKey: VYNNLLKNUMDGIZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate?

The IUPAC name of methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate (CID 46548364) is methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate.

What is the SMILES notation for methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate?

The canonical SMILES for methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)c2)c1.

What is the InChIKey of methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate?

The InChIKey is VYNNLLKNUMDGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-34-27(33)20-8-4-6-18(16-20)12-13-19-7-5-9-21(17-19)28-24(30)14-15-29-25(31)22-10-2-3-11-23(22)26(29)32/h4-9,16-17,22-23H,2-3,10-11,14-15H2,1H3,(H,28,30).

What are the key properties of methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate?

methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate has a molecular weight of 458.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 46548364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).