3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one

C20H20N2O4 — CID 123584189

IUPAC3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one
SMILESCC1CN(c2ccc3cc(-c4ccc(O)c(O)c4)oc(=O)c3c2)CCN1
InChIInChI=1S/C20H20N2O4/c1-12-11-22(7-6-21-12)15-4-2-13-9-19(26-20(25)16(13)10-15)14-3-5-17(23)18(24)8-14/h2-5,8-10,12,21,23-24H,6-7,11H2,1H3
InChIKeyAOYUTKODKWDUOP-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.67
Rot. Bonds2

About 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one

3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one (PubChem CID 123584189) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one
PubChem CID123584189
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one
SMILESCC1CN(c2ccc3cc(-c4ccc(O)c(O)c4)oc(=O)c3c2)CCN1
InChIInChI=1S/C20H20N2O4/c1-12-11-22(7-6-21-12)15-4-2-13-9-19(26-20(25)16(13)10-15)14-3-5-17(23)18(24)8-14/h2-5,8-10,12,21,23-24H,6-7,11H2,1H3
InChIKeyAOYUTKODKWDUOP-UHFFFAOYSA-N
XLogP2.67
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one (CID 123584189) is 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one is CC1CN(c2ccc3cc(-c4ccc(O)c(O)c4)oc(=O)c3c2)CCN1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one?
The InChIKey is AOYUTKODKWDUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12-11-22(7-6-21-12)15-4-2-13-9-19(26-20(25)16(13)10-15)14-3-5-17(23)18(24)8-14/h2-5,8-10,12,21,23-24H,6-7,11H2,1H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one?
3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one has a molecular weight of 352.39 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one is sourced from PubChem (CID 123584189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).