2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide

C29H36N4O4 — CID 110063612

About 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide

2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 110063612) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 110063612
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CN1CCCC2(C/C=C\COc3ccccc3C(=O)NCCNC2=O)C1
• InChI: InChI=1S/C29H36N4O4/c1-2-22-10-3-5-12-24(22)32-26(34)20-33-18-9-15-29(21-33)14-7-8-19-37-25-13-6-4-11-23(25)27(35)30-16-17-31-28(29)36/h3-8,10-13H,2,9,14-21H2,1H3,(H,30,35)(H,31,36)(H,32,34)/b8-7-
• InChIKey: ABFAXIGFHOAMGG-FPLPWBNLSA-N
• XLogP: 3.15
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide (CID 110063612) is 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide.

What is the SMILES notation for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide?

The canonical SMILES for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1CCCC2(C/C=C\COc3ccccc3C(=O)NCCNC2=O)C1.

What is the InChIKey of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide?

The InChIKey is ABFAXIGFHOAMGG-FPLPWBNLSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-2-22-10-3-5-12-24(22)32-26(34)20-33-18-9-15-29(21-33)14-7-8-19-37-25-13-6-4-11-23(25)27(35)30-16-17-31-28(29)36/h3-8,10-13H,2,9,14-21H2,1H3,(H,30,35)(H,31,36)(H,32,34)/b8-7-.

What are the key properties of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide?

2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 504.63 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 110063612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).