2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride

C18H21ClN2O5 — CID 52995448

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride
SMILESCl.O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)occ1O
InChIInChI=1S/C18H20N2O5.ClH/c21-15-8-14(23-11-16(15)22)10-20-5-3-19(4-6-20)9-13-1-2-17-18(7-13)25-12-24-17;/h1-2,7-8,11,22H,3-6,9-10,12H2;1H
InChIKeyBQKMESMSGWCJNH-UHFFFAOYSA-N
MW380.83 g/mol
LogP1.81
Rot. Bonds4

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride (PubChem CID 52995448) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride
PubChem CID52995448
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride
SMILESCl.O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)occ1O
InChIInChI=1S/C18H20N2O5.ClH/c21-15-8-14(23-11-16(15)22)10-20-5-3-19(4-6-20)9-13-1-2-17-18(7-13)25-12-24-17;/h1-2,7-8,11,22H,3-6,9-10,12H2;1H
InChIKeyBQKMESMSGWCJNH-UHFFFAOYSA-N
XLogP1.81
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
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]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
CID 71708631
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
5-hydroxy-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyran-4-one
CID 78995679
2-[[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5-hydroxypyran-4-one
CID 75372446
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride (CID 52995448) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride is Cl.O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)occ1O.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride?
The InChIKey is BQKMESMSGWCJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5.ClH/c21-15-8-14(23-11-16(15)22)10-20-5-3-19(4-6-20)9-13-1-2-17-18(7-13)25-12-24-17;/h1-2,7-8,11,22H,3-6,9-10,12H2;1H.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride?
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride has a molecular weight of 380.83 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride is sourced from PubChem (CID 52995448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).