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

C32H45N3O5 — CID 133073011

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

1'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (PubChem CID 133073011) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is 1'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]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'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
• PubChem CID: 133073011
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: 1'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
• SMILES: COc1ccccc1N1CCC(O)(CN2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)CC1
• InChI: InChI=1S/C32H45N3O5/c1-38-29-11-5-3-9-27(29)35-20-15-32(37,16-21-35)24-34-18-13-31(14-19-34)12-6-7-22-39-23-17-33-30(36)26-8-2-4-10-28(26)40-25-31/h2-5,8-11,37H,6-7,12-25H2,1H3,(H,33,36)
• InChIKey: UUZLUGOKJBHSLK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 83.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]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'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (CID 133073011) is 1'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]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'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]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'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is COc1ccccc1N1CCC(O)(CN2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)CC1.

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

The InChIKey is UUZLUGOKJBHSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-38-29-11-5-3-9-27(29)35-20-15-32(37,16-21-35)24-34-18-13-31(14-19-34)12-6-7-22-39-23-17-33-30(36)26-8-2-4-10-28(26)40-25-31/h2-5,8-11,37H,6-7,12-25H2,1H3,(H,33,36).

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

1'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]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 551.73 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]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 133073011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).