8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one

C30H30N2O7 — CID 95399327

IUPAC8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
SMILESCOc1ccc(Oc2c(C)oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C30H30N2O7/c1-19-29(39-22-6-4-21(35-2)5-7-22)28(34)23-8-9-25(33)24(30(23)38-19)17-32-13-11-31(12-14-32)16-20-3-10-26-27(15-20)37-18-36-26/h3-10,15,33H,11-14,16-18H2,1-2H3
InChIKeyMEWJUTICSHAXCW-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.65
Rot. Bonds7

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

8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one (PubChem CID 95399327) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one.

Molecular Properties

Compound Name8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
PubChem CID95399327
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
SMILESCOc1ccc(Oc2c(C)oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C30H30N2O7/c1-19-29(39-22-6-4-21(35-2)5-7-22)28(34)23-8-9-25(33)24(30(23)38-19)17-32-13-11-31(12-14-32)16-20-3-10-26-27(15-20)37-18-36-26/h3-10,15,33H,11-14,16-18H2,1-2H3
InChIKeyMEWJUTICSHAXCW-UHFFFAOYSA-N
XLogP4.65
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275940
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188976
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 16654847
3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one
CID 95399429
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride
CID 52995448
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058
1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
CID 21204055
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one?
The IUPAC name of 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one (CID 95399327) is 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one.
What is the SMILES notation for 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one?
The canonical SMILES for 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one is COc1ccc(Oc2c(C)oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)ccc3c2=O)cc1.
What is the InChIKey of 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one?
The InChIKey is MEWJUTICSHAXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-19-29(39-22-6-4-21(35-2)5-7-22)28(34)23-8-9-25(33)24(30(23)38-19)17-32-13-11-31(12-14-32)16-20-3-10-26-27(15-20)37-18-36-26/h3-10,15,33H,11-14,16-18H2,1-2H3.
What are the key properties of 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one?
8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one has a molecular weight of 530.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one is sourced from PubChem (CID 95399327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).