1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone

C28H36N6O2 — CID 110066372

About 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 110066372) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone
• PubChem CID: 110066372
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone
• SMILES: O=C(Cn1cncn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1
• InChI: InChI=1S/C28H36N6O2/c35-27(20-34-23-30-22-31-34)33-15-11-28(12-16-33)10-4-3-6-25-5-1-2-7-26(25)36-18-17-32(21-28)19-24-8-13-29-14-9-24/h1-2,5,7-9,13-14,22-23H,3-4,6,10-12,15-21H2
• InChIKey: TUFYVYLAJVNDFE-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The IUPAC name of 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 110066372) is 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone.

What is the SMILES notation for 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The canonical SMILES for 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1.

What is the InChIKey of 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The InChIKey is TUFYVYLAJVNDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c35-27(20-34-23-30-22-31-34)33-15-11-28(12-16-33)10-4-3-6-25-5-1-2-7-26(25)36-18-17-32(21-28)19-24-8-13-29-14-9-24/h1-2,5,7-9,13-14,22-23H,3-4,6,10-12,15-21H2.

What are the key properties of 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone?

1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 488.64 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 110066372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).