2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide

C34H37N3O5 — CID 69258418

About 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide

2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide (PubChem CID 69258418) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide
• PubChem CID: 69258418
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide
• SMILES: COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CC3C4CCC(O4)C3C2)c2ccccc12
• InChI: InChI=1S/C34H37N3O5/c1-34(2,3)21-15-20(17-35)32(40-4)27(16-21)36-33(39)31(38)24-9-10-28(23-8-6-5-7-22(23)24)41-14-13-37-18-25-26(19-37)30-12-11-29(25)42-30/h5-10,15-16,25-26,29-30H,11-14,18-19H2,1-4H3,(H,36,39)
• InChIKey: HCOQEYGIJLZEJJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide?

The IUPAC name of 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide (CID 69258418) is 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide.

What is the SMILES notation for 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide?

The canonical SMILES for 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CC3C4CCC(O4)C3C2)c2ccccc12.

What is the InChIKey of 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide?

The InChIKey is HCOQEYGIJLZEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-34(2,3)21-15-20(17-35)32(40-4)27(16-21)36-33(39)31(38)24-9-10-28(23-8-6-5-7-22(23)24)41-14-13-37-18-25-26(19-37)30-12-11-29(25)42-30/h5-10,15-16,25-26,29-30H,11-14,18-19H2,1-4H3,(H,36,39).

What are the key properties of 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide?

2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide has a molecular weight of 567.69 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 69258418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).