[8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate

C31H39F3N2O6 — CID 69438582

IUPAC[8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CCN(Cc2ccccc2OCC(C)C)C3OC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C31H39F3N2O6/c1-21(2)20-41-24-8-6-5-7-23(24)19-36-16-13-30(28(36)42-29(38)31(32,33)34)11-14-35(15-12-30)27(37)18-22-9-10-25(39-3)26(17-22)40-4/h5-10,17,21,28H,11-16,18-20H2,1-4H3
InChIKeyNLFYUESREBWGCX-UHFFFAOYSA-N
MW592.66 g/mol
LogP5.23
Rot. Bonds10

About [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate

[8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69438582) has the molecular formula C31H39F3N2O6 and a molecular weight of 592.66 g/mol. Its IUPAC name is [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
PubChem CID69438582
Molecular FormulaC31H39F3N2O6
Molecular Weight592.66 g/mol
Exact Mass592.28
IUPAC Name[8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CCN(Cc2ccccc2OCC(C)C)C3OC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C31H39F3N2O6/c1-21(2)20-41-24-8-6-5-7-23(24)19-36-16-13-30(28(36)42-29(38)31(32,33)34)11-14-35(15-12-30)27(37)18-22-9-10-25(39-3)26(17-22)40-4/h5-10,17,21,28H,11-16,18-20H2,1-4H3
InChIKeyNLFYUESREBWGCX-UHFFFAOYSA-N
XLogP5.23
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69439017
2-(3,4-dimethoxyphenyl)-1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 69429779
[2-[[2-(2-methylpropoxy)phenyl]methyl]-8-(naphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69438502
[2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69437500
[2-(4-ethylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69441468
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69436849
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
CID 60554654
2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69438508
[3-[(2-ethoxyphenyl)methyl]-9-[3-(4-methylphenyl)propanoyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69442110
1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 69429169
2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
2-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69437623

Frequently Asked Questions

What is the IUPAC name of [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (CID 69438582) is [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is COc1ccc(CC(=O)N2CCC3(CC2)CCN(Cc2ccccc2OCC(C)C)C3OC(=O)C(F)(F)F)cc1OC.
What is the InChIKey of [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is NLFYUESREBWGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2O6/c1-21(2)20-41-24-8-6-5-7-23(24)19-36-16-13-30(28(36)42-29(38)31(32,33)34)11-14-35(15-12-30)27(37)18-22-9-10-25(39-3)26(17-22)40-4/h5-10,17,21,28H,11-16,18-20H2,1-4H3.
What are the key properties of [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
[8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 592.66 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69438582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).