1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

C27H37N3O2 — CID 110067136

About 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (PubChem CID 110067136) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• PubChem CID: 110067136
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• SMILES: CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1
• InChI: InChI=1S/C27H37N3O2/c1-2-26(31)30-16-13-27(14-17-30)12-6-5-10-24-9-3-4-11-25(24)32-19-18-29(22-27)21-23-8-7-15-28-20-23/h3-4,7-9,11,15,20H,2,5-6,10,12-14,16-19,21-22H2,1H3
• InChIKey: VREBARVJZWHWEX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The IUPAC name of 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (CID 110067136) is 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

What is the SMILES notation for 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The canonical SMILES for 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1.

What is the InChIKey of 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The InChIKey is VREBARVJZWHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-2-26(31)30-16-13-27(14-17-30)12-6-5-10-24-9-3-4-11-25(24)32-19-18-29(22-27)21-23-8-7-15-28-20-23/h3-4,7-9,11,15,20H,2,5-6,10,12-14,16-19,21-22H2,1H3.

What are the key properties of 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one has a molecular weight of 435.61 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 110067136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).