N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide

C25H33N5O4 — CID 110063993

About N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide

N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide (PubChem CID 110063993) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide
• PubChem CID: 110063993
• Molecular Formula: C25H33N5O4
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.25
• IUPAC Name: N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide
• SMILES: CCn1cc(NC(=O)CN2CCOC3(C/C=C/Cc4ccccc4OCCNC3=O)C2)c(C)n1
• InChI: InChI=1S/C25H33N5O4/c1-3-30-16-21(19(2)28-30)27-23(31)17-29-13-15-34-25(18-29)11-7-6-9-20-8-4-5-10-22(20)33-14-12-26-24(25)32/h4-8,10,16H,3,9,11-15,17-18H2,1-2H3,(H,26,32)(H,27,31)/b7-6+
• InChIKey: KWBXTQYMNILOFW-VOTSOKGWSA-N
• XLogP: 1.92
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The IUPAC name of N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide (CID 110063993) is N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide.

What is the SMILES notation for N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The canonical SMILES for N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide is CCn1cc(NC(=O)CN2CCOC3(C/C=C/Cc4ccccc4OCCNC3=O)C2)c(C)n1.

What is the InChIKey of N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The InChIKey is KWBXTQYMNILOFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-3-30-16-21(19(2)28-30)27-23(31)17-29-13-15-34-25(18-29)11-7-6-9-20-8-4-5-10-22(20)33-14-12-26-24(25)32/h4-8,10,16H,3,9,11-15,17-18H2,1-2H3,(H,26,32)(H,27,31)/b7-6+.

What are the key properties of N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide has a molecular weight of 467.57 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide is sourced from PubChem (CID 110063993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).