[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate

C29H32N2O6 — CID 92762004

IUPAC[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1)c1ccccc1
InChIInChI=1S/C29H32N2O6/c1-20-13-21(2)15-23(14-20)18-36-27-19-35-25(16-26(27)33)17-30-9-11-31(12-10-30)29(34)28(37-22(3)32)24-7-5-4-6-8-24/h4-8,13-16,19,28H,9-12,17-18H2,1-3H3/t28-/m0/s1
InChIKeyKNKONSZLFJTXRJ-NDEPHWFRSA-N
MW504.58 g/mol
LogP3.78
Rot. Bonds8

About [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 92762004) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID92762004
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1)c1ccccc1
InChIInChI=1S/C29H32N2O6/c1-20-13-21(2)15-23(14-20)18-36-27-19-35-25(16-26(27)33)17-30-9-11-31(12-10-30)29(34)28(37-22(3)32)24-7-5-4-6-8-24/h4-8,13-16,19,28H,9-12,17-18H2,1-3H3/t28-/m0/s1
InChIKeyKNKONSZLFJTXRJ-NDEPHWFRSA-N
XLogP3.78
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate with MolForge

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Related Compounds

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one
CID 92756792
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46083926
[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46084097
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46083949
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
CID 75159588
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 18575664
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 92762004) is [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@H](C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1)c1ccccc1.
What is the InChIKey of [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is KNKONSZLFJTXRJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-20-13-21(2)15-23(14-20)18-36-27-19-35-25(16-26(27)33)17-30-9-11-31(12-10-30)29(34)28(37-22(3)32)24-7-5-4-6-8-24/h4-8,13-16,19,28H,9-12,17-18H2,1-3H3/t28-/m0/s1.
What are the key properties of [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 504.58 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 92762004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).