5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride

C11H18Cl2N2O3 — CID 71827998

IUPAC5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride
SMILESCOc1coc(CN2CCNCC2)cc1=O.Cl.Cl
InChIInChI=1S/C11H16N2O3.2ClH/c1-15-11-8-16-9(6-10(11)14)7-13-4-2-12-3-5-13;;/h6,8,12H,2-5,7H2,1H3;2*1H
InChIKeyBFJPDCZXDNQRIS-UHFFFAOYSA-N
MW297.18 g/mol
LogP0.90
Rot. Bonds3

About 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride

5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride (PubChem CID 71827998) has the molecular formula C11H18Cl2N2O3 and a molecular weight of 297.18 g/mol. Its IUPAC name is 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride.

Molecular Properties

Compound Name5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride
PubChem CID71827998
Molecular FormulaC11H18Cl2N2O3
Molecular Weight297.18 g/mol
Exact Mass296.07
IUPAC Name5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride
SMILESCOc1coc(CN2CCNCC2)cc1=O.Cl.Cl
InChIInChI=1S/C11H16N2O3.2ClH/c1-15-11-8-16-9(6-10(11)14)7-13-4-2-12-3-5-13;;/h6,8,12H,2-5,7H2,1H3;2*1H
InChIKeyBFJPDCZXDNQRIS-UHFFFAOYSA-N
XLogP0.90
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride?
The IUPAC name of 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride (CID 71827998) is 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride.
What is the SMILES notation for 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride?
The canonical SMILES for 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride is COc1coc(CN2CCNCC2)cc1=O.Cl.Cl.
What is the InChIKey of 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride?
The InChIKey is BFJPDCZXDNQRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.2ClH/c1-15-11-8-16-9(6-10(11)14)7-13-4-2-12-3-5-13;;/h6,8,12H,2-5,7H2,1H3;2*1H.
What are the key properties of 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride?
5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride has a molecular weight of 297.18 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(piperazin-1-ylmethyl)pyran-4-one;dihydrochloride is sourced from PubChem (CID 71827998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).