2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione

C28H23N3O6 — CID 142665297

About 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 142665297) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione
• PubChem CID: 142665297
• Molecular Formula: C28H23N3O6
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione
• SMILES: COc1ccc(N2Cc3ccc(C(=O)N4C(=O)c5ccncc5C4=O)cc3C2=O)cc1OC1CCCC1
• InChI: InChI=1S/C28H23N3O6/c1-36-23-9-8-18(13-24(23)37-19-4-2-3-5-19)30-15-17-7-6-16(12-21(17)26(30)33)25(32)31-27(34)20-10-11-29-14-22(20)28(31)35/h6-14,19H,2-5,15H2,1H3
• InChIKey: VVBWQDSPDOPPDU-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 106.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione?

The IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione (CID 142665297) is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione.

What is the SMILES notation for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione?

The canonical SMILES for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione is COc1ccc(N2Cc3ccc(C(=O)N4C(=O)c5ccncc5C4=O)cc3C2=O)cc1OC1CCCC1.

What is the InChIKey of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione?

The InChIKey is VVBWQDSPDOPPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-36-23-9-8-18(13-24(23)37-19-4-2-3-5-19)30-15-17-7-6-16(12-21(17)26(30)33)25(32)31-27(34)20-10-11-29-14-22(20)28(31)35/h6-14,19H,2-5,15H2,1H3.

What are the key properties of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione?

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 497.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 142665297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).