3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one

C16H22N2O4 — CID 90647875

IUPAC3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1cc(=O)cc(C)o1
InChIInChI=1S/C16H22N2O4/c1-4-5-6-13-15(20)17(3)7-8-18(13)16(21)14-10-12(19)9-11(2)22-14/h9-10,13H,4-8H2,1-3H3
InChIKeyVLHVVCAPFJEWSY-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.42
Rot. Bonds4

About 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one

3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one (PubChem CID 90647875) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one
PubChem CID90647875
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1cc(=O)cc(C)o1
InChIInChI=1S/C16H22N2O4/c1-4-5-6-13-15(20)17(3)7-8-18(13)16(21)14-10-12(19)9-11(2)22-14/h9-10,13H,4-8H2,1-3H3
InChIKeyVLHVVCAPFJEWSY-UHFFFAOYSA-N
XLogP1.42
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one?
The IUPAC name of 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one (CID 90647875) is 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one.
What is the SMILES notation for 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one?
The canonical SMILES for 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one is CCCCC1C(=O)N(C)CCN1C(=O)c1cc(=O)cc(C)o1.
What is the InChIKey of 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one?
The InChIKey is VLHVVCAPFJEWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-5-6-13-15(20)17(3)7-8-18(13)16(21)14-10-12(19)9-11(2)22-14/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one?
3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one has a molecular weight of 306.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 90647875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).