4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one

C28H28N2O6 — CID 24795155

IUPAC4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one
SMILESO=c1c2ccccc2oc2c(OCC(O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cccc12
InChIInChI=1S/C28H28N2O6/c31-20(16-30-12-10-29(11-13-30)15-19-8-9-24-26(14-19)35-18-34-24)17-33-25-7-3-5-22-27(32)21-4-1-2-6-23(21)36-28(22)25/h1-9,14,20,31H,10-13,15-18H2
InChIKeyYZXHQBYQHWMVHG-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.23
Rot. Bonds7

About 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one

4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one (PubChem CID 24795155) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one.

Molecular Properties

Compound Name4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one
PubChem CID24795155
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one
SMILESO=c1c2ccccc2oc2c(OCC(O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cccc12
InChIInChI=1S/C28H28N2O6/c31-20(16-30-12-10-29(11-13-30)15-19-8-9-24-26(14-19)35-18-34-24)17-33-25-7-3-5-22-27(32)21-4-1-2-6-23(21)36-28(22)25/h1-9,14,20,31H,10-13,15-18H2
InChIKeyYZXHQBYQHWMVHG-UHFFFAOYSA-N
XLogP3.23
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 28868765
4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one
CID 122216516
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol
CID 43842329
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride
CID 16800993
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 30731710
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 1039041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 6602968
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one?
The IUPAC name of 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one (CID 24795155) is 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one.
What is the SMILES notation for 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one?
The canonical SMILES for 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one is O=c1c2ccccc2oc2c(OCC(O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cccc12.
What is the InChIKey of 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one?
The InChIKey is YZXHQBYQHWMVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c31-20(16-30-12-10-29(11-13-30)15-19-8-9-24-26(14-19)35-18-34-24)17-33-25-7-3-5-22-27(32)21-4-1-2-6-23(21)36-28(22)25/h1-9,14,20,31H,10-13,15-18H2.
What are the key properties of 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one?
4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one has a molecular weight of 488.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one is sourced from PubChem (CID 24795155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).