N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide

C31H39N5O4 — CID 133070930

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide (PubChem CID 133070930) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide
• PubChem CID: 133070930
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
• InChI: InChI=1S/C31H39N5O4/c1-23-29(24(2)36(34-23)20-25-10-4-3-5-11-25)33-28(37)21-35-17-19-40-31(22-35)15-9-8-13-26-12-6-7-14-27(26)39-18-16-32-30(31)38/h3-7,10-12,14H,8-9,13,15-22H2,1-2H3,(H,32,38)(H,33,37)
• InChIKey: UVKCAXIMKBLQHC-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide (CID 133070930) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide.

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

The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCOC2(CCCCc3ccccc3OCCNC2=O)C1.

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

The InChIKey is UVKCAXIMKBLQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-23-29(24(2)36(34-23)20-25-10-4-3-5-11-25)33-28(37)21-35-17-19-40-31(22-35)15-9-8-13-26-12-6-7-14-27(26)39-18-16-32-30(31)38/h3-7,10-12,14H,8-9,13,15-22H2,1-2H3,(H,32,38)(H,33,37).

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

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide has a molecular weight of 545.68 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide is sourced from PubChem (CID 133070930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).