4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one

C20H30N2O3 — CID 170507342

IUPAC4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one
SMILESC=C(C)CN1CCN(C(=O)c2c(C)cc(C(C)CCC)oc2=O)CC1
InChIInChI=1S/C20H30N2O3/c1-6-7-15(4)17-12-16(5)18(20(24)25-17)19(23)22-10-8-21(9-11-22)13-14(2)3/h12,15H,2,6-11,13H2,1,3-5H3
InChIKeyAPCRKACBQXAISF-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.19
Rot. Bonds6

About 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one

4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one (PubChem CID 170507342) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one.

Molecular Properties

Compound Name4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one
PubChem CID170507342
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one
SMILESC=C(C)CN1CCN(C(=O)c2c(C)cc(C(C)CCC)oc2=O)CC1
InChIInChI=1S/C20H30N2O3/c1-6-7-15(4)17-12-16(5)18(20(24)25-17)19(23)22-10-8-21(9-11-22)13-14(2)3/h12,15H,2,6-11,13H2,1,3-5H3
InChIKeyAPCRKACBQXAISF-UHFFFAOYSA-N
XLogP3.19
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one?
The IUPAC name of 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one (CID 170507342) is 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one.
What is the SMILES notation for 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one?
The canonical SMILES for 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one is C=C(C)CN1CCN(C(=O)c2c(C)cc(C(C)CCC)oc2=O)CC1.
What is the InChIKey of 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one?
The InChIKey is APCRKACBQXAISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-6-7-15(4)17-12-16(5)18(20(24)25-17)19(23)22-10-8-21(9-11-22)13-14(2)3/h12,15H,2,6-11,13H2,1,3-5H3.
What are the key properties of 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one?
4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one has a molecular weight of 346.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one is sourced from PubChem (CID 170507342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).