methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate

C19H28N2O5 — CID 170505504

IUPACmethyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCN(CC(=O)OC)CC2)c(=O)o1
InChIInChI=1S/C19H28N2O5/c1-5-6-13(2)15-11-14(3)17(19(24)26-15)18(23)21-9-7-20(8-10-21)12-16(22)25-4/h11,13H,5-10,12H2,1-4H3
InChIKeyBEBKCUGAVIUAOS-UHFFFAOYSA-N
MW364.44 g/mol
LogP1.78
Rot. Bonds6

About methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate

methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate (PubChem CID 170505504) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate
PubChem CID170505504
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Namemethyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCN(CC(=O)OC)CC2)c(=O)o1
InChIInChI=1S/C19H28N2O5/c1-5-6-13(2)15-11-14(3)17(19(24)26-15)18(23)21-9-7-20(8-10-21)12-16(22)25-4/h11,13H,5-10,12H2,1-4H3
InChIKeyBEBKCUGAVIUAOS-UHFFFAOYSA-N
XLogP1.78
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one
CID 170507342
4-methyl-6-pentan-2-yl-3-(piperidine-1-carbonyl)pyran-2-one
CID 169418871
4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one
CID 170511312
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
CID 170503893
4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one
CID 170504649
4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one
CID 170512704
4-methyl-2-oxo-6-pentan-2-yl-N-(piperidin-4-ylmethyl)pyran-3-carboxamide;hydrochloride
CID 171713320
4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide
CID 170513264
4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride
CID 171713333
N-[2-(3-hydroxycyclobutyl)ethyl]-4-methyl-2-oxo-6-pentan-2-ylpyran-3-carboxamide
CID 170504979
methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
methyl 2-(4-butanoylpiperazin-1-yl)acetate
CID 61238524

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate (CID 170505504) is methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate is CCCC(C)c1cc(C)c(C(=O)N2CCN(CC(=O)OC)CC2)c(=O)o1.
What is the InChIKey of methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate?
The InChIKey is BEBKCUGAVIUAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-5-6-13(2)15-11-14(3)17(19(24)26-15)18(23)21-9-7-20(8-10-21)12-16(22)25-4/h11,13H,5-10,12H2,1-4H3.
What are the key properties of methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate?
methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate has a molecular weight of 364.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 170505504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).