1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one

C31H43N3O3 — CID 133066777

About 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one

1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (PubChem CID 133066777) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.

Molecular Properties

• Compound Name: 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
• PubChem CID: 133066777
• Molecular Formula: C31H43N3O3
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.33
• IUPAC Name: 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
• SMILES: O=C1NCCOCCCCC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)COc2ccccc21
• InChI: InChI=1S/C31H43N3O3/c35-30-28-10-4-5-11-29(28)37-25-31(14-6-7-22-36-23-17-32-30)15-20-34(21-16-31)27-12-18-33(19-13-27)24-26-8-2-1-3-9-26/h1-5,8-11,27H,6-7,12-25H2,(H,32,35)
• InChIKey: VZQLKXCFAVQADF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 54.04 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	505.70
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?

The IUPAC name of 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (CID 133066777) is 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.

What is the SMILES notation for 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?

The canonical SMILES for 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is O=C1NCCOCCCCC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)COc2ccccc21.

What is the InChIKey of 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?

The InChIKey is VZQLKXCFAVQADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3/c35-30-28-10-4-5-11-29(28)37-25-31(14-6-7-22-36-23-17-32-30)15-20-34(21-16-31)27-12-18-33(19-13-27)24-26-8-2-1-3-9-26/h1-5,8-11,27H,6-7,12-25H2,(H,32,35).

What are the key properties of 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?

1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one has a molecular weight of 505.70 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is sourced from PubChem (CID 133066777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).