(1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C29H20N2O5 — CID 7098765

About (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 7098765) has the molecular formula C29H20N2O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 7098765
• Molecular Formula: C29H20N2O5
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.14
• IUPAC Name: (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1c2ccc(Oc3cccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)c3)cc2C(=O)N1c1ccccc1
• InChI: InChI=1S/C29H20N2O5/c32-26-22-12-11-21(15-23(22)27(33)30(26)18-5-2-1-3-6-18)36-20-8-4-7-19(14-20)31-28(34)24-16-9-10-17(13-16)25(24)29(31)35/h1-12,14-17,24-25H,13H2/t16-,17+,24-,25+
• InChIKey: DCBWLAXOGXAEBO-QSMOKTBHSA-N
• XLogP: 4.59
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 7098765) is (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1c2ccc(Oc3cccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)c3)cc2C(=O)N1c1ccccc1.

What is the InChIKey of (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is DCBWLAXOGXAEBO-QSMOKTBHSA-N. The full InChI is InChI=1S/C29H20N2O5/c32-26-22-12-11-21(15-23(22)27(33)30(26)18-5-2-1-3-6-18)36-20-8-4-7-19(14-20)31-28(34)24-16-9-10-17(13-16)25(24)29(31)35/h1-12,14-17,24-25H,13H2/t16-,17+,24-,25+.

What are the key properties of (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 476.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 7098765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).