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

C24H32N4O4 — CID 110064279

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

4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 110064279) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 110064279
• Molecular Formula: C24H32N4O4
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.24
• IUPAC Name: 4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CCn1cc(C(=O)N2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)c(C)n1
• InChI: InChI=1S/C24H32N4O4/c1-3-28-16-20(18(2)26-28)22(29)27-13-15-32-24(17-27)11-7-6-9-19-8-4-5-10-21(19)31-14-12-25-23(24)30/h4-5,8,10,16H,3,6-7,9,11-15,17H2,1-2H3,(H,25,30)
• InChIKey: VTFDTUSLJSCUBT-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 110064279) is 4'-(1-ethyl-3-methylpyrazole-4-carbonyl)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 4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCn1cc(C(=O)N2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)c(C)n1.

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

The InChIKey is VTFDTUSLJSCUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-3-28-16-20(18(2)26-28)22(29)27-13-15-32-24(17-27)11-7-6-9-19-8-4-5-10-21(19)31-14-12-25-23(24)30/h4-5,8,10,16H,3,6-7,9,11-15,17H2,1-2H3,(H,25,30).

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

4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 440.54 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(1-ethyl-3-methylpyrazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 110064279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).