methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate

C18H24N2O6 — CID 170510078

IUPACmethyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1CNC(=O)CN1C(=O)c1c(C)cc(CCC(C)C)oc1=O
InChIInChI=1S/C18H24N2O6/c1-10(2)5-6-12-7-11(3)15(18(24)26-12)16(22)20-9-14(21)19-8-13(20)17(23)25-4/h7,10,13H,5-6,8-9H2,1-4H3,(H,19,21)
InChIKeyKZHHSKFQROHVHV-UHFFFAOYSA-N
MW364.40 g/mol
LogP0.65
Rot. Bonds5

About methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate

methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate (PubChem CID 170510078) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate
PubChem CID170510078
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namemethyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1CNC(=O)CN1C(=O)c1c(C)cc(CCC(C)C)oc1=O
InChIInChI=1S/C18H24N2O6/c1-10(2)5-6-12-7-11(3)15(18(24)26-12)16(22)20-9-14(21)19-8-13(20)17(23)25-4/h7,10,13H,5-6,8-9H2,1-4H3,(H,19,21)
InChIKeyKZHHSKFQROHVHV-UHFFFAOYSA-N
XLogP0.65
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate?
The IUPAC name of methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate (CID 170510078) is methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate?
The canonical SMILES for methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate is COC(=O)C1CNC(=O)CN1C(=O)c1c(C)cc(CCC(C)C)oc1=O.
What is the InChIKey of methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate?
The InChIKey is KZHHSKFQROHVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-10(2)5-6-12-7-11(3)15(18(24)26-12)16(22)20-9-14(21)19-8-13(20)17(23)25-4/h7,10,13H,5-6,8-9H2,1-4H3,(H,19,21).
What are the key properties of methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate?
methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate is sourced from PubChem (CID 170510078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).