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

C25H27N3O3 — CID 1420645

IUPAC3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC[C@@H](C)C2)c1O
InChIInChI=1S/C25H27N3O3/c1-3-16-11-17-23(30)19(25-26-20-8-4-5-9-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-6-7-15(2)12-28/h4-5,8-9,11,14-15,29H,3,6-7,10,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1
InChIKeyIZHHXDOFPJSZLO-OAHLLOKOSA-N
MW417.51 g/mol
LogP4.84
Rot. Bonds4

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

3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 1420645) 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-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID1420645
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC[C@@H](C)C2)c1O
InChIInChI=1S/C25H27N3O3/c1-3-16-11-17-23(30)19(25-26-20-8-4-5-9-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-6-7-15(2)12-28/h4-5,8-9,11,14-15,29H,3,6-7,10,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1
InChIKeyIZHHXDOFPJSZLO-OAHLLOKOSA-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'}

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

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Related Compounds

3570-0208 [Pmid:19807662]
CID 3092570
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6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
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2-{2-[3-(dimethylamino)propyl]-1H-benzimidazol-5-yl}-7,8-dimethoxy-4H-chromen-4-one
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CID 44591559
5-methoxy-1''-(2-phenyl-1H-benzo[d]imidazole-5-carbonyl)spiro[chroman-2,4''-piperidin]-4-one
CID 46884683
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-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one
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
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
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one (CID 1420645) is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC[C@@H](C)C2)c1O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is IZHHXDOFPJSZLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-16-11-17-23(30)19(25-26-20-8-4-5-9-21(20)27-25)14-31-24(17)18(22(16)29)13-28-10-6-7-15(2)12-28/h4-5,8-9,11,14-15,29H,3,6-7,10,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3R)-3-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-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 1420645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).