3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one

C23H24N2O6 — CID 6217414

IUPAC3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
SMILESO=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O6/c26-10-9-24-5-7-25(8-6-24)13-18-19(27)3-1-16-11-17(23(28)31-22(16)18)15-2-4-20-21(12-15)30-14-29-20/h1-4,11-12,26-27H,5-10,13-14H2
InChIKeyZBRZPGLEIUEILP-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.00
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one

3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 6217414) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID6217414
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
SMILESO=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O6/c26-10-9-24-5-7-25(8-6-24)13-18-19(27)3-1-16-11-17(23(28)31-22(16)18)15-2-4-20-21(12-15)30-14-29-20/h1-4,11-12,26-27H,5-10,13-14H2
InChIKeyZBRZPGLEIUEILP-UHFFFAOYSA-N
XLogP2.00
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6236023
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
CID 7205030
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6221763
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
CID 44562448
8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6236047
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 7204977
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 6200999
7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
CID 136752880
7-hydroxy-3-methyl-8-(morpholin-4-ylmethyl)chromen-2-one;hydrochloride
CID 21159653
8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 95399327

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one (CID 6217414) is 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one is O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is ZBRZPGLEIUEILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c26-10-9-24-5-7-25(8-6-24)13-18-19(27)3-1-16-11-17(23(28)31-22(16)18)15-2-4-20-21(12-15)30-14-29-20/h1-4,11-12,26-27H,5-10,13-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one?
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 424.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 6217414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).