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

C29H27N3O5 — CID 142678896

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

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 142678896) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-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]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 142678896
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: COc1ccc(N2C(=O)c3cc(C(=O)N4Cc5cnccc5C4=O)ccc3C2C)cc1OC1CCCC1
• InChI: InChI=1S/C29H27N3O5/c1-17-22-9-7-18(27(33)31-16-19-15-30-12-11-23(19)28(31)34)13-24(22)29(35)32(17)20-8-10-25(36-2)26(14-20)37-21-5-3-4-6-21/h7-15,17,21H,3-6,16H2,1-2H3
• InChIKey: NAYDIQFTCGTOTH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-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]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 142678896) is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-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]-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]-3H-pyrrolo[3,4-c]pyridin-1-one is COc1ccc(N2C(=O)c3cc(C(=O)N4Cc5cnccc5C4=O)ccc3C2C)cc1OC1CCCC1.

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

The InChIKey is NAYDIQFTCGTOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-17-22-9-7-18(27(33)31-16-19-15-30-12-11-23(19)28(31)34)13-24(22)29(35)32(17)20-8-10-25(36-2)26(14-20)37-21-5-3-4-6-21/h7-15,17,21H,3-6,16H2,1-2H3.

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

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 497.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 142678896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).