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

C33H41N3O3 — CID 110075504

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

2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 110075504) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
• PubChem CID: 110075504
• Molecular Formula: C33H41N3O3
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.31
• IUPAC Name: 2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
• SMILES: Cc1ccccc1OCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccn3)C2)CC1
• InChI: InChI=1S/C33H41N3O3/c1-27-10-2-4-14-30(27)39-25-32(37)36-20-17-33(18-21-36)16-8-6-12-28-11-3-5-15-31(28)38-23-22-35(26-33)24-29-13-7-9-19-34-29/h2-5,7,9-11,13-15,19H,6,8,12,16-18,20-26H2,1H3
• InChIKey: KMWBGRRGYLKZPZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (CID 110075504) is 2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone.

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

The canonical SMILES for 2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is Cc1ccccc1OCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccn3)C2)CC1.

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

The InChIKey is KMWBGRRGYLKZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-27-10-2-4-14-30(27)39-25-32(37)36-20-17-33(18-21-36)16-8-6-12-28-11-3-5-15-31(28)38-23-22-35(26-33)24-29-13-7-9-19-34-29/h2-5,7,9-11,13-15,19H,6,8,12,16-18,20-26H2,1H3.

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

2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 527.71 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 110075504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).