2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone

C17H22N4O2 — CID 91779865

IUPAC2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cn1cnc2ccccc21)N1C[C@H](O)[C@@H](N2CCCC2)C1
InChIInChI=1S/C17H22N4O2/c22-16-10-20(9-15(16)19-7-3-4-8-19)17(23)11-21-12-18-13-5-1-2-6-14(13)21/h1-2,5-6,12,15-16,22H,3-4,7-11H2/t15-,16-/m0/s1
InChIKeyZVYQDSXFFYSBSZ-HOTGVXAUSA-N
MW314.39 g/mol
LogP0.70
Rot. Bonds3

About 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone

2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone (PubChem CID 91779865) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
PubChem CID91779865
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cn1cnc2ccccc21)N1C[C@H](O)[C@@H](N2CCCC2)C1
InChIInChI=1S/C17H22N4O2/c22-16-10-20(9-15(16)19-7-3-4-8-19)17(23)11-21-12-18-13-5-1-2-6-14(13)21/h1-2,5-6,12,15-16,22H,3-4,7-11H2/t15-,16-/m0/s1
InChIKeyZVYQDSXFFYSBSZ-HOTGVXAUSA-N
XLogP0.70
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 56868754
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone
CID 172658488
1-[1-[2-(benzimidazol-1-yl)acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153996
2-(benzimidazol-1-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 110106026
[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3692305
2-(benzimidazol-1-yl)-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164964
2-(benzimidazol-1-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150531
(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153198
2-(benzimidazol-1-yl)-1-(3-pyrazin-2-ylpiperidin-1-yl)ethanone
CID 127246094
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 5031162
2-(benzimidazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809506
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2436915

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone (CID 91779865) is 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone is O=C(Cn1cnc2ccccc21)N1C[C@H](O)[C@@H](N2CCCC2)C1.
What is the InChIKey of 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone?
The InChIKey is ZVYQDSXFFYSBSZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-16-10-20(9-15(16)19-7-3-4-8-19)17(23)11-21-12-18-13-5-1-2-6-14(13)21/h1-2,5-6,12,15-16,22H,3-4,7-11H2/t15-,16-/m0/s1.
What are the key properties of 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone?
2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91779865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).