5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C26H39N3O4 — CID 133065843

About 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133065843) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133065843
• Molecular Formula: C26H39N3O4
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.29
• IUPAC Name: 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CCN1CCOc2ccccc2CCCCC2(CN(C(=O)CCN3CCCC3)CCO2)C1=O
• InChI: InChI=1S/C26H39N3O4/c1-2-28-17-19-32-23-11-4-3-9-22(23)10-5-6-13-26(25(28)31)21-29(18-20-33-26)24(30)12-16-27-14-7-8-15-27/h3-4,9,11H,2,5-8,10,12-21H2,1H3
• InChIKey: YLEFONPINVHDHB-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The IUPAC name of 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133065843) is 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

What is the SMILES notation for 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCN1CCOc2ccccc2CCCCC2(CN(C(=O)CCN3CCCC3)CCO2)C1=O.

What is the InChIKey of 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is YLEFONPINVHDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-2-28-17-19-32-23-11-4-3-9-22(23)10-5-6-13-26(25(28)31)21-29(18-20-33-26)24(30)12-16-27-14-7-8-15-27/h3-4,9,11H,2,5-8,10,12-21H2,1H3.

What are the key properties of 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 457.62 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133065843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).