[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C18H27N3O2S — CID 70705274

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H27N3O2S/c1-24-17-16(6-5-7-19-17)18(23)21-11-14(15(12-21)13-22)10-20-8-3-2-4-9-20/h5-7,14-15,22H,2-4,8-13H2,1H3/t14-,15-/m1/s1
InChIKeyGQXJHZHDICXVOA-HUUCEWRRSA-N
MW349.50 g/mol
LogP1.97
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 70705274) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID70705274
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H27N3O2S/c1-24-17-16(6-5-7-19-17)18(23)21-11-14(15(12-21)13-22)10-20-8-3-2-4-9-20/h5-7,14-15,22H,2-4,8-13H2,1H3/t14-,15-/m1/s1
InChIKeyGQXJHZHDICXVOA-HUUCEWRRSA-N
XLogP1.97
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156605951
[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 133132672
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 133116434
methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 78919070
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70759657
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 86286766
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 70705274) is [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is GQXJHZHDICXVOA-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-24-17-16(6-5-7-19-17)18(23)21-11-14(15(12-21)13-22)10-20-8-3-2-4-9-20/h5-7,14-15,22H,2-4,8-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 349.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 70705274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).