2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide

C26H38N6O3 — CID 110064525

About 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide

2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide (PubChem CID 110064525) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
• PubChem CID: 110064525
• Molecular Formula: C26H38N6O3
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.30
• IUPAC Name: 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
• SMILES: O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)NCCCn1cncn1
• InChI: InChI=1S/C26H38N6O3/c33-24(28-13-5-15-32-21-27-20-30-32)19-31-16-11-26(12-17-31)10-4-3-8-22-7-1-2-9-23(22)35-18-6-14-29-25(26)34/h1-2,7,9,20-21H,3-6,8,10-19H2,(H,28,33)(H,29,34)
• InChIKey: PGMDKXKBHDARDQ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?

The IUPAC name of 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide (CID 110064525) is 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide.

What is the SMILES notation for 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?

The canonical SMILES for 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide is O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)NCCCn1cncn1.

What is the InChIKey of 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?

The InChIKey is PGMDKXKBHDARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3/c33-24(28-13-5-15-32-21-27-20-30-32)19-31-16-11-26(12-17-31)10-4-3-8-22-7-1-2-9-23(22)35-18-6-14-29-25(26)34/h1-2,7,9,20-21H,3-6,8,10-19H2,(H,28,33)(H,29,34).

What are the key properties of 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide?

2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide has a molecular weight of 482.63 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 110064525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).