3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

C23H26N2O5 — CID 7205024

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(O)c(CN4CCN(C)CC4)c3oc2=O)cc1OC
InChIInChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)14-18-19(26)6-4-16-12-17(23(27)30-22(16)18)15-5-7-20(28-2)21(13-15)29-3/h4-7,12-13,26H,8-11,14H2,1-3H3
InChIKeyXLHSZLNURASZBC-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.93
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 7205024) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID7205024
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(O)c(CN4CCN(C)CC4)c3oc2=O)cc1OC
InChIInChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)14-18-19(26)6-4-16-12-17(23(27)30-22(16)18)15-5-7-20(28-2)21(13-15)29-3/h4-7,12-13,26H,8-11,14H2,1-3H3
InChIKeyXLHSZLNURASZBC-UHFFFAOYSA-N
XLogP2.93
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (CID 7205024) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is COc1ccc(-c2cc3ccc(O)c(CN4CCN(C)CC4)c3oc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is XLHSZLNURASZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)14-18-19(26)6-4-16-12-17(23(27)30-22(16)18)15-5-7-20(28-2)21(13-15)29-3/h4-7,12-13,26H,8-11,14H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 410.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 7205024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).