3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one

C23H27N3O5 — CID 164861209

IUPAC3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one
SMILESCN1CCN(CCNCc2ccc(-c3oc4c(O)c(O)ccc4c(=O)c3O)cc2)CC1
InChIInChI=1S/C23H27N3O5/c1-25-10-12-26(13-11-25)9-8-24-14-15-2-4-16(5-3-15)22-21(30)19(28)17-6-7-18(27)20(29)23(17)31-22/h2-7,24,27,29-30H,8-14H2,1H3
InChIKeySVGBZWNNSZENBV-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.91
Rot. Bonds6

About 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one

3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one (PubChem CID 164861209) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one.

Molecular Properties

Compound Name3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one
PubChem CID164861209
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one
SMILESCN1CCN(CCNCc2ccc(-c3oc4c(O)c(O)ccc4c(=O)c3O)cc2)CC1
InChIInChI=1S/C23H27N3O5/c1-25-10-12-26(13-11-25)9-8-24-14-15-2-4-16(5-3-15)22-21(30)19(28)17-6-7-18(27)20(29)23(17)31-22/h2-7,24,27,29-30H,8-14H2,1H3
InChIKeySVGBZWNNSZENBV-UHFFFAOYSA-N
XLogP1.91
TPSA109.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one?
The IUPAC name of 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one (CID 164861209) is 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one.
What is the SMILES notation for 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one?
The canonical SMILES for 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one is CN1CCN(CCNCc2ccc(-c3oc4c(O)c(O)ccc4c(=O)c3O)cc2)CC1.
What is the InChIKey of 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one?
The InChIKey is SVGBZWNNSZENBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-25-10-12-26(13-11-25)9-8-24-14-15-2-4-16(5-3-15)22-21(30)19(28)17-6-7-18(27)20(29)23(17)31-22/h2-7,24,27,29-30H,8-14H2,1H3.
What are the key properties of 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one?
3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one has a molecular weight of 425.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one is sourced from PubChem (CID 164861209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).