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

C24H25N3O3 — CID 1419822

IUPAC3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCCC2)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)
InChIKeySGIKCUFLVAPASB-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.59
Rot. Bonds4

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

3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 1419822) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID1419822
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCCC2)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)
InChIKeySGIKCUFLVAPASB-UHFFFAOYSA-N
XLogP4.59
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one (CID 1419822) is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCCC2)c1O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is SGIKCUFLVAPASB-UHFFFAOYSA-N. 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).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one?
3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 403.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 1419822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).