3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one

C24H31N3O5 — CID 71708631

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCCCC2)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H31N3O5/c28-23-19(14-25-6-2-1-3-7-25)16-30-24(29)20(23)15-27-10-8-26(9-11-27)13-18-4-5-21-22(12-18)32-17-31-21/h4-5,12,16,28H,1-3,6-11,13-15,17H2
InChIKeyUSQIFAJKZJHZEO-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.38
Rot. Bonds6

About 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one (PubChem CID 71708631) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
PubChem CID71708631
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCCCC2)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H31N3O5/c28-23-19(14-25-6-2-1-3-7-25)16-30-24(29)20(23)15-27-10-8-26(9-11-27)13-18-4-5-21-22(12-18)32-17-31-21/h4-5,12,16,28H,1-3,6-11,13-15,17H2
InChIKeyUSQIFAJKZJHZEO-UHFFFAOYSA-N
XLogP2.38
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
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CID 71701165
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride
CID 52995448
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
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CID 130380752
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 100816951
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one (CID 71708631) is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one is O=c1occ(CN2CCCCC2)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one?
The InChIKey is USQIFAJKZJHZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c28-23-19(14-25-6-2-1-3-7-25)16-30-24(29)20(23)15-27-10-8-26(9-11-27)13-18-4-5-21-22(12-18)32-17-31-21/h4-5,12,16,28H,1-3,6-11,13-15,17H2.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one?
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one has a molecular weight of 441.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one is sourced from PubChem (CID 71708631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).