[(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol

C23H31N3O3 — CID 166736432

IUPAC[(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol
SMILESCC1=CC(c2ccc3nc(C4CCOCC4)n(C[C@H](C)OCO)c3c2)=CN(C)C1
InChIInChI=1S/C23H31N3O3/c1-16-10-20(14-25(3)12-16)19-4-5-21-22(11-19)26(13-17(2)29-15-27)23(24-21)18-6-8-28-9-7-18/h4-5,10-11,14,17-18,27H,6-9,12-13,15H2,1-3H3/t17-/m0/s1
InChIKeyXUDCHVCYCWJTSI-KRWDZBQOSA-N
MW397.52 g/mol
LogP3.52
Rot. Bonds6

About [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol

[(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol (PubChem CID 166736432) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol.

Molecular Properties

Compound Name[(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol
PubChem CID166736432
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol
SMILESCC1=CC(c2ccc3nc(C4CCOCC4)n(C[C@H](C)OCO)c3c2)=CN(C)C1
InChIInChI=1S/C23H31N3O3/c1-16-10-20(14-25(3)12-16)19-4-5-21-22(11-19)26(13-17(2)29-15-27)23(24-21)18-6-8-28-9-7-18/h4-5,10-11,14,17-18,27H,6-9,12-13,15H2,1-3H3/t17-/m0/s1
InChIKeyXUDCHVCYCWJTSI-KRWDZBQOSA-N
XLogP3.52
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-ethoxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306884
5-[3-(1-ethoxy-2-methylpropan-2-yl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol
CID 166736399
5-[2-cyclohexyl-3-(2-methoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 157220948
5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol
CID 166736356
1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 126582741
3-cyclopropyl-5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2H-pyridin-2-ol
CID 166736365
5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 154976939
5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306899
5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
CID 158770711
6-bromo-2-(oxan-4-yl)-1-[2-(trifluoromethoxy)ethyl]benzimidazole;1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 159329509
5-[3-[(2S)-1-ethoxypropan-2-yl]-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 126582733
6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole
CID 126572494

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol?
The IUPAC name of [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol (CID 166736432) is [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol.
What is the SMILES notation for [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol?
The canonical SMILES for [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol is CC1=CC(c2ccc3nc(C4CCOCC4)n(C[C@H](C)OCO)c3c2)=CN(C)C1.
What is the InChIKey of [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol?
The InChIKey is XUDCHVCYCWJTSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16-10-20(14-25(3)12-16)19-4-5-21-22(11-19)26(13-17(2)29-15-27)23(24-21)18-6-8-28-9-7-18/h4-5,10-11,14,17-18,27H,6-9,12-13,15H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol?
[(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol has a molecular weight of 397.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-(1,3-dimethyl-2H-pyridin-5-yl)-2-(oxan-4-yl)benzimidazol-1-yl]propan-2-yl]oxymethanol is sourced from PubChem (CID 166736432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).