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

C30H36N4O3 — CID 110068802

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

5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one (PubChem CID 110068802) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
• PubChem CID: 110068802
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
• SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1
• InChI: InChI=1S/C30H36N4O3/c35-28-11-10-26(21-32-28)29(36)34-16-13-30(14-17-34)12-4-3-8-25-7-1-2-9-27(25)37-19-18-33(23-30)22-24-6-5-15-31-20-24/h1-2,5-7,9-11,15,20-21H,3-4,8,12-14,16-19,22-23H2,(H,32,35)
• InChIKey: FYKOFJSGUJISNE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one (CID 110068802) is 5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one.

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

The canonical SMILES for 5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one is O=C(c1ccc(=O)[nH]c1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1.

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

The InChIKey is FYKOFJSGUJISNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c35-28-11-10-26(21-32-28)29(36)34-16-13-30(14-17-34)12-4-3-8-25-7-1-2-9-27(25)37-19-18-33(23-30)22-24-6-5-15-31-20-24/h1-2,5-7,9-11,15,20-21H,3-4,8,12-14,16-19,22-23H2,(H,32,35).

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

5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one has a molecular weight of 500.64 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 110068802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).