3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

C24H26N4O3 — CID 1386146

IUPAC3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCN(C)CC2)c1O
InChIInChI=1S/C24H26N4O3/c1-3-15-12-16-22(30)18(24-25-19-6-4-5-7-20(19)26-24)14-31-23(16)17(21(15)29)13-28-10-8-27(2)9-11-28/h4-7,12,14,29H,3,8-11,13H2,1-2H3,(H,25,26)
InChIKeyOHZHITNUDDGFOA-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.35
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (PubChem CID 1386146) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
PubChem CID1386146
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCN(C)CC2)c1O
InChIInChI=1S/C24H26N4O3/c1-3-15-12-16-22(30)18(24-25-19-6-4-5-7-20(19)26-24)14-31-23(16)17(21(15)29)13-28-10-8-27(2)9-11-28/h4-7,12,14,29H,3,8-11,13H2,1-2H3,(H,25,26)
InChIKeyOHZHITNUDDGFOA-UHFFFAOYSA-N
XLogP3.35
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (CID 1386146) is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCN(C)CC2)c1O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The InChIKey is OHZHITNUDDGFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-15-12-16-22(30)18(24-25-19-6-4-5-7-20(19)26-24)14-31-23(16)17(21(15)29)13-28-10-8-27(2)9-11-28/h4-7,12,14,29H,3,8-11,13H2,1-2H3,(H,25,26).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one has a molecular weight of 418.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 1386146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).