[2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate

C33H37F3N2O5 — CID 69441260

About [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate

[2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69441260) has the molecular formula C33H37F3N2O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69441260
• Molecular Formula: C33H37F3N2O5
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.27
• IUPAC Name: [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc2cc(C(=O)N3CCC4(CCN(Cc5ccccc5OCC(C)C)CC4)C3OC(=O)C(F)(F)F)ccc2c1
• InChI: InChI=1S/C33H37F3N2O5/c1-22(2)21-42-28-7-5-4-6-26(28)20-37-15-12-32(13-16-37)14-17-38(30(32)43-31(40)33(34,35)36)29(39)25-9-8-24-19-27(41-3)11-10-23(24)18-25/h4-11,18-19,22,30H,12-17,20-21H2,1-3H3
• InChIKey: ZWUWGMGVHPLWIS-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (CID 69441260) is [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is COc1ccc2cc(C(=O)N3CCC4(CCN(Cc5ccccc5OCC(C)C)CC4)C3OC(=O)C(F)(F)F)ccc2c1.

What is the InChIKey of [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is ZWUWGMGVHPLWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O5/c1-22(2)21-42-28-7-5-4-6-26(28)20-37-15-12-32(13-16-37)14-17-38(30(32)43-31(40)33(34,35)36)29(39)25-9-8-24-19-27(41-3)11-10-23(24)18-25/h4-11,18-19,22,30H,12-17,20-21H2,1-3H3.

What are the key properties of [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?

[2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 598.66 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-methoxynaphthalene-2-carbonyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69441260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).