(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

C18H22N2OS — CID 134708803

IUPAC(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCSc1cccc(CN2C[C@@H](Cc3ccncc3)[C@@H](O)C2)c1
InChIInChI=1S/C18H22N2OS/c1-22-17-4-2-3-15(10-17)11-20-12-16(18(21)13-20)9-14-5-7-19-8-6-14/h2-8,10,16,18,21H,9,11-13H2,1H3/t16-,18+/m1/s1
InChIKeyAOFOMEARKFXKQR-AEFFLSMTSA-N
MW314.45 g/mol
LogP2.84
Rot. Bonds5

About (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 134708803) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID134708803
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCSc1cccc(CN2C[C@@H](Cc3ccncc3)[C@@H](O)C2)c1
InChIInChI=1S/C18H22N2OS/c1-22-17-4-2-3-15(10-17)11-20-12-16(18(21)13-20)9-14-5-7-19-8-6-14/h2-8,10,16,18,21H,9,11-13H2,1H3/t16-,18+/m1/s1
InChIKeyAOFOMEARKFXKQR-AEFFLSMTSA-N
XLogP2.84
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-(pyridin-3-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134709218
3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
CID 164557618
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155501184
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol
CID 162626048
(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56852485
(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134701752
(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 162635956
(3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135090297
(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135113029
(3R,4R)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
CID 143992061
[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 133125853
3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 155494314

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 134708803) is (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is CSc1cccc(CN2C[C@@H](Cc3ccncc3)[C@@H](O)C2)c1.
What is the InChIKey of (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is AOFOMEARKFXKQR-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-22-17-4-2-3-15(10-17)11-20-12-16(18(21)13-20)9-14-5-7-19-8-6-14/h2-8,10,16,18,21H,9,11-13H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 314.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134708803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).