1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one

C22H25N3O2 — CID 134251584

IUPAC1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one
SMILESCc1ccc(-c2cccc3ncn(CC(=O)C[C@H]4NCCC[C@@H]4O)c23)cc1
InChIInChI=1S/C22H25N3O2/c1-15-7-9-16(10-8-15)18-4-2-5-19-22(18)25(14-24-19)13-17(26)12-20-21(27)6-3-11-23-20/h2,4-5,7-10,14,20-21,23,27H,3,6,11-13H2,1H3/t20-,21+/m1/s1
InChIKeyUVLVGANFDBDWQY-RTWAWAEBSA-N
MW363.46 g/mol
LogP3.08
Rot. Bonds5

About 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one

1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one (PubChem CID 134251584) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one
PubChem CID134251584
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one
SMILESCc1ccc(-c2cccc3ncn(CC(=O)C[C@H]4NCCC[C@@H]4O)c23)cc1
InChIInChI=1S/C22H25N3O2/c1-15-7-9-16(10-8-15)18-4-2-5-19-22(18)25(14-24-19)13-17(26)12-20-21(27)6-3-11-23-20/h2,4-5,7-10,14,20-21,23,27H,3,6,11-13H2,1H3/t20-,21+/m1/s1
InChIKeyUVLVGANFDBDWQY-RTWAWAEBSA-N
XLogP3.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-imidazo[4,5-b]pyridin-3-ylpropan-2-one
CID 126716045
3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 11208839
6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one
CID 58482362
1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one
CID 126716140
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-4-oxoquinazoline-6-carbonitrile
CID 14233671
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097
5-fluoro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 24991320
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-pyridin-3-ylpyrido[3,2-d]pyrimidin-4-one;trihydrochloride
CID 142602125
(2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride
CID 142746342
6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride
CID 157486151
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide
CID 67873969
6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one;dihydrobromide
CID 21279248

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one?
The IUPAC name of 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one (CID 134251584) is 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one is Cc1ccc(-c2cccc3ncn(CC(=O)C[C@H]4NCCC[C@@H]4O)c23)cc1.
What is the InChIKey of 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one?
The InChIKey is UVLVGANFDBDWQY-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-7-9-16(10-8-15)18-4-2-5-19-22(18)25(14-24-19)13-17(26)12-20-21(27)6-3-11-23-20/h2,4-5,7-10,14,20-21,23,27H,3,6,11-13H2,1H3/t20-,21+/m1/s1.
What are the key properties of 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one?
1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one has a molecular weight of 363.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one is sourced from PubChem (CID 134251584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).