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

C25H27N3O3 — CID 1391485

IUPAC3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC(C)CC2)c1O
InChIInChI=1S/C25H27N3O3/c1-3-16-12-17-23(30)19(25-26-20-6-4-5-7-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-8-15(2)9-11-28/h4-7,12,14-15,29H,3,8-11,13H2,1-2H3,(H,26,27)
InChIKeyKINIMPMVNCSFNS-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.84
Rot. Bonds4

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

3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one (PubChem CID 1391485) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one
PubChem CID1391485
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC(C)CC2)c1O
InChIInChI=1S/C25H27N3O3/c1-3-16-12-17-23(30)19(25-26-20-6-4-5-7-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-8-15(2)9-11-28/h4-7,12,14-15,29H,3,8-11,13H2,1-2H3,(H,26,27)
InChIKeyKINIMPMVNCSFNS-UHFFFAOYSA-N
XLogP4.84
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.84
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-[(4-methylpiperidin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one (CID 1391485) is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC(C)CC2)c1O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one?
The InChIKey is KINIMPMVNCSFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-16-12-17-23(30)19(25-26-20-6-4-5-7-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-8-15(2)9-11-28/h4-7,12,14-15,29H,3,8-11,13H2,1-2H3,(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one?
3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one has a molecular weight of 417.51 g/mol, XLogP of 4.84, 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-[(4-methylpiperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 1391485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).