3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

C24H26N3O3+ — CID 6985339

IUPAC3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O
InChIInChI=1S/C24H25N3O3/c1-2-15-12-16-22(29)18(24-25-19-8-4-5-9-20(19)26-24)14-30-23(16)17(21(15)28)13-27-10-6-3-7-11-27/h4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26)/p+1
InChIKeySGIKCUFLVAPASB-UHFFFAOYSA-O
MW404.49 g/mol
LogP3.17
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (PubChem CID 6985339) has the molecular formula C24H26N3O3+ and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
PubChem CID6985339
Molecular FormulaC24H26N3O3+
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O
InChIInChI=1S/C24H25N3O3/c1-2-15-12-16-22(29)18(24-25-19-8-4-5-9-20(19)26-24)14-30-23(16)17(21(15)28)13-27-10-6-3-7-11-27/h4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26)/p+1
InChIKeySGIKCUFLVAPASB-UHFFFAOYSA-O
XLogP3.17
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 1130523
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
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6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (CID 6985339) is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The InChIKey is SGIKCUFLVAPASB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3O3/c1-2-15-12-16-22(29)18(24-25-19-8-4-5-9-20(19)26-24)14-30-23(16)17(21(15)28)13-27-10-6-3-7-11-27/h4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26)/p+1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one has a molecular weight of 404.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 6985339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).