7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one

C23H27N3O4 — CID 164861250

IUPAC7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one
SMILESCN1CCN(CCN(C)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)CC1
InChIInChI=1S/C23H27N3O4/c1-24-9-12-26(13-10-24)14-11-25(2)17-5-3-16(4-6-17)21-15-20(28)18-7-8-19(27)22(29)23(18)30-21/h3-8,15,27,29H,9-14H2,1-2H3
InChIKeyDXPYBPIVHXIXIY-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.55
Rot. Bonds5

About 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one

7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one (PubChem CID 164861250) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one.

Molecular Properties

Compound Name7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one
PubChem CID164861250
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one
SMILESCN1CCN(CCN(C)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)CC1
InChIInChI=1S/C23H27N3O4/c1-24-9-12-26(13-10-24)14-11-25(2)17-5-3-16(4-6-17)21-15-20(28)18-7-8-19(27)22(29)23(18)30-21/h3-8,15,27,29H,9-14H2,1-2H3
InChIKeyDXPYBPIVHXIXIY-UHFFFAOYSA-N
XLogP2.55
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one?
The IUPAC name of 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one (CID 164861250) is 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one.
What is the SMILES notation for 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one?
The canonical SMILES for 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one is CN1CCN(CCN(C)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)CC1.
What is the InChIKey of 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one?
The InChIKey is DXPYBPIVHXIXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-24-9-12-26(13-10-24)14-11-25(2)17-5-3-16(4-6-17)21-15-20(28)18-7-8-19(27)22(29)23(18)30-21/h3-8,15,27,29H,9-14H2,1-2H3.
What are the key properties of 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one?
7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one has a molecular weight of 409.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one is sourced from PubChem (CID 164861250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).