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

C25H28N4O3 — CID 1130523

IUPAC6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O
InChIInChI=1S/C25H28N4O3/c1-4-16-13-17-23(31)19(25-26-20-7-5-6-8-21(20)28(25)3)15-32-24(17)18(22(16)30)14-29-11-9-27(2)10-12-29/h5-8,13,15,30H,4,9-12,14H2,1-3H3
InChIKeyVGCCUZWMJVFRNG-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.36
Rot. Bonds4

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

6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (PubChem CID 1130523) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
PubChem CID1130523
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O
InChIInChI=1S/C25H28N4O3/c1-4-16-13-17-23(31)19(25-26-20-7-5-6-8-21(20)28(25)3)15-32-24(17)18(22(16)30)14-29-11-9-27(2)10-12-29/h5-8,13,15,30H,4,9-12,14H2,1-3H3
InChIKeyVGCCUZWMJVFRNG-UHFFFAOYSA-N
XLogP3.36
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (CID 1130523) is 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The InChIKey is VGCCUZWMJVFRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-4-16-13-17-23(31)19(25-26-20-7-5-6-8-21(20)28(25)3)15-32-24(17)18(22(16)30)14-29-11-9-27(2)10-12-29/h5-8,13,15,30H,4,9-12,14H2,1-3H3.
What are the key properties of 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one has a molecular weight of 432.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 1130523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).