5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one

C24H32N2O4 — CID 92756792

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCC[C@H](C)C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1
InChIInChI=1S/C24H32N2O4/c1-5-19(4)24(28)26-8-6-25(7-9-26)14-21-13-22(27)23(16-29-21)30-15-20-11-17(2)10-18(3)12-20/h10-13,16,19H,5-9,14-15H2,1-4H3/t19-/m0/s1
InChIKeyBFAAUUFCROEABY-IBGZPJMESA-N
MW412.53 g/mol
LogP3.53
Rot. Bonds7

About 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 92756792) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID92756792
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCC[C@H](C)C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1
InChIInChI=1S/C24H32N2O4/c1-5-19(4)24(28)26-8-6-25(7-9-26)14-21-13-22(27)23(16-29-21)30-15-20-11-17(2)10-18(3)12-20/h10-13,16,19H,5-9,14-15H2,1-4H3/t19-/m0/s1
InChIKeyBFAAUUFCROEABY-IBGZPJMESA-N
XLogP3.53
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one with MolForge

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Related Compounds

5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 92762004
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
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
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
CID 46103432
[(2S)-1-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46084097
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
CID 42691727
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103450

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one (CID 92756792) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one is CC[C@H](C)C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is BFAAUUFCROEABY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N2O4/c1-5-19(4)24(28)26-8-6-25(7-9-26)14-21-13-22(27)23(16-29-21)30-15-20-11-17(2)10-18(3)12-20/h10-13,16,19H,5-9,14-15H2,1-4H3/t19-/m0/s1.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 412.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 92756792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).