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

C31H38N4O2 — CID 110075640

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

2-pyridin-2-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 110075640) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-pyridin-2-yl-1-[5-(pyridin-3-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-pyridin-2-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
• PubChem CID: 110075640
• Molecular Formula: C31H38N4O2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.30
• IUPAC Name: 2-pyridin-2-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
• SMILES: O=C(Cc1ccccn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1
• InChI: InChI=1S/C31H38N4O2/c36-30(22-28-11-4-6-17-33-28)35-18-14-31(15-19-35)13-5-3-10-27-9-1-2-12-29(27)37-21-20-34(25-31)24-26-8-7-16-32-23-26/h1-2,4,6-9,11-12,16-17,23H,3,5,10,13-15,18-22,24-25H2
• InChIKey: MUFHROFPAJTSQQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-1-[5-(pyridin-3-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-pyridin-2-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (CID 110075640) is 2-pyridin-2-yl-1-[5-(pyridin-3-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-pyridin-2-yl-1-[5-(pyridin-3-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-pyridin-2-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is O=C(Cc1ccccn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1.

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

The InChIKey is MUFHROFPAJTSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c36-30(22-28-11-4-6-17-33-28)35-18-14-31(15-19-35)13-5-3-10-27-9-1-2-12-29(27)37-21-20-34(25-31)24-26-8-7-16-32-23-26/h1-2,4,6-9,11-12,16-17,23H,3,5,10,13-15,18-22,24-25H2.

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

2-pyridin-2-yl-1-[5-(pyridin-3-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 498.67 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-yl-1-[5-(pyridin-3-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 110075640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).