3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one

C18H24N4O3 — CID 56868754

IUPAC3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCn1cnc2ccccc21)N1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C18H24N4O3/c23-17-12-22(11-16(17)20-7-9-25-10-8-20)18(24)5-6-21-13-19-14-3-1-2-4-15(14)21/h1-4,13,16-17,23H,5-12H2/t16-,17-/m0/s1
InChIKeyQJAPBYILWKYHNK-IRXDYDNUSA-N
MW344.41 g/mol
LogP0.33
Rot. Bonds4

About 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one

3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 56868754) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
PubChem CID56868754
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCn1cnc2ccccc21)N1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C18H24N4O3/c23-17-12-22(11-16(17)20-7-9-25-10-8-20)18(24)5-6-21-13-19-14-3-1-2-4-15(14)21/h1-4,13,16-17,23H,5-12H2/t16-,17-/m0/s1
InChIKeyQJAPBYILWKYHNK-IRXDYDNUSA-N
XLogP0.33
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 91779865
3-(benzimidazol-1-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918787
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 175657546
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 155900852
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119410362
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91784644
1-[3-(benzimidazol-1-yl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117922
3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one
CID 95893607
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119484326
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 91797332
3-(2-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 175659290
4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 122569456

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one (CID 56868754) is 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one is O=C(CCn1cnc2ccccc21)N1C[C@H](O)[C@@H](N2CCOCC2)C1.
What is the InChIKey of 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is QJAPBYILWKYHNK-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-17-12-22(11-16(17)20-7-9-25-10-8-20)18(24)5-6-21-13-19-14-3-1-2-4-15(14)21/h1-4,13,16-17,23H,5-12H2/t16-,17-/m0/s1.
What are the key properties of 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 344.41 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 56868754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).