5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one

C23H28N4O3 — CID 122538726

IUPAC5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
SMILESCC(=O)N1CCCC(Cn2c(-c3cc(C)c(=O)n(C)c3)nc3ccc(CO)cc32)C1
InChIInChI=1S/C23H28N4O3/c1-15-9-19(13-25(3)23(15)30)22-24-20-7-6-17(14-28)10-21(20)27(22)12-18-5-4-8-26(11-18)16(2)29/h6-7,9-10,13,18,28H,4-5,8,11-12,14H2,1-3H3
InChIKeyKOAYIFJWEGPLHG-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.46
Rot. Bonds4

About 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one

5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one (PubChem CID 122538726) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
PubChem CID122538726
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
SMILESCC(=O)N1CCCC(Cn2c(-c3cc(C)c(=O)n(C)c3)nc3ccc(CO)cc32)C1
InChIInChI=1S/C23H28N4O3/c1-15-9-19(13-25(3)23(15)30)22-24-20-7-6-17(14-28)10-21(20)27(22)12-18-5-4-8-26(11-18)16(2)29/h6-7,9-10,13,18,28H,4-5,8,11-12,14H2,1-3H3
InChIKeyKOAYIFJWEGPLHG-UHFFFAOYSA-N
XLogP2.46
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one with MolForge

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Related Compounds

2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 134248576
(2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride
CID 146314971
(2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid
CID 161241957
(3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 139566782
5-[1-(cyclopropylmethyl)-6-ethylbenzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 122549756
tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 138606579
tert-butyl (2S,3R)-2-[[3-(cyclopropylmethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248261
cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate
CID 139566701
cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606564
propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248160
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 140843607
propan-2-yl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 139566744

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one (CID 122538726) is 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one is CC(=O)N1CCCC(Cn2c(-c3cc(C)c(=O)n(C)c3)nc3ccc(CO)cc32)C1.
What is the InChIKey of 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is KOAYIFJWEGPLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-9-19(13-25(3)23(15)30)22-24-20-7-6-17(14-28)10-21(20)27(22)12-18-5-4-8-26(11-18)16(2)29/h6-7,9-10,13,18,28H,4-5,8,11-12,14H2,1-3H3.
What are the key properties of 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 408.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 122538726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).