2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one

C29H27N3O6 — CID 70166646

About 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 70166646) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 70166646
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: COc1ccc(N2C(=O)c3cc(C(=O)N4C(=O)c5ccncc5C4O)ccc3C2C)cc1OC1CCCC1
• InChI: InChI=1S/C29H27N3O6/c1-16-20-9-7-17(26(33)32-27(34)21-11-12-30-15-23(21)29(32)36)13-22(20)28(35)31(16)18-8-10-24(37-2)25(14-18)38-19-5-3-4-6-19/h7-16,19,29,36H,3-6H2,1-2H3
• InChIKey: YXWGOWFUZPGTBM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one (CID 70166646) is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one.

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

The canonical SMILES for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one is COc1ccc(N2C(=O)c3cc(C(=O)N4C(=O)c5ccncc5C4O)ccc3C2C)cc1OC1CCCC1.

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

The InChIKey is YXWGOWFUZPGTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-16-20-9-7-17(26(33)32-27(34)21-11-12-30-15-23(21)29(32)36)13-22(20)28(35)31(16)18-8-10-24(37-2)25(14-18)38-19-5-3-4-6-19/h7-16,19,29,36H,3-6H2,1-2H3.

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

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 513.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3-hydroxy-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 70166646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).