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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Related Compounds

3570-0208 [Pmid:19807662]
CID 3092570
2-(1H-benzimidazol-2-yl)-1-(5-ethyl-2,4-dihydroxyphenyl)ethanone
CID 645078
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1286957
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-4H-chromen-4-one
CID 5322344
6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-(morpholinomethyl)-4H-chromen-4-one
CID 1130514
6-ethyl-7-hydroxy-8-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
CID 1278654
6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1280384
8-((diethylamino)methyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
CID 1286959
3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
CID 3472204
[4-(2,4-Dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl](phenyl)methanone
CID 3688611
2-((6-ethyl-7-hydroxy-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4-oxo-4H-chromen-2-yl)methoxy)acetic acid
CID 5310745
2-(2,4-Dimethoxy-phenyl)-5-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-1-methyl-1H-imidazo[4,5-c]pyridin-5-ium
CID 11958718

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).