7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

C23H25N4O3+ — CID 6200999

IUPAC7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCN1CCN(Cc2c(O)ccc3cc(-c4[nH]c5ccccc5[n+]4C)c(=O)oc23)CC1
InChIInChI=1S/C23H24N4O3/c1-25-9-11-27(12-10-25)14-17-20(28)8-7-15-13-16(23(29)30-21(15)17)22-24-18-5-3-4-6-19(18)26(22)2/h3-8,13H,9-12,14H2,1-2H3,(H,24,28,29)/p+1
InChIKeyMCXPJSIAIXYLKK-UHFFFAOYSA-O
MW405.48 g/mol
LogP2.22
Rot. Bonds3

About 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 6200999) has the molecular formula C23H25N4O3+ and a molecular weight of 405.48 g/mol. Its IUPAC name is 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID6200999
Molecular FormulaC23H25N4O3+
Molecular Weight405.48 g/mol
Exact Mass405.19
IUPAC Name7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCN1CCN(Cc2c(O)ccc3cc(-c4[nH]c5ccccc5[n+]4C)c(=O)oc23)CC1
InChIInChI=1S/C23H24N4O3/c1-25-9-11-27(12-10-25)14-17-20(28)8-7-15-13-16(23(29)30-21(15)17)22-24-18-5-3-4-6-19(18)26(22)2/h3-8,13H,9-12,14H2,1-2H3,(H,24,28,29)/p+1
InChIKeyMCXPJSIAIXYLKK-UHFFFAOYSA-O
XLogP2.22
TPSA76.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (CID 6200999) is 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is CN1CCN(Cc2c(O)ccc3cc(-c4[nH]c5ccccc5[n+]4C)c(=O)oc23)CC1.
What is the InChIKey of 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is MCXPJSIAIXYLKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O3/c1-25-9-11-27(12-10-25)14-17-20(28)8-7-15-13-16(23(29)30-21(15)17)22-24-18-5-3-4-6-19(18)26(22)2/h3-8,13H,9-12,14H2,1-2H3,(H,24,28,29)/p+1.
What are the key properties of 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 405.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 6200999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).