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

C22H23N3O — CID 162626048

IUPAC(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(-c3cccnc3)cc2)C[C@H]1Cc1ccncc1
InChIInChI=1S/C22H23N3O/c26-22-16-25(15-21(22)12-17-7-10-23-11-8-17)14-18-3-5-19(6-4-18)20-2-1-9-24-13-20/h1-11,13,21-22,26H,12,14-16H2/t21-,22-/m1/s1
InChIKeyBJJKCQJIWONVQR-FGZHOGPDSA-N
MW345.45 g/mol
LogP3.18
Rot. Bonds5

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

(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol (PubChem CID 162626048) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol
PubChem CID162626048
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(-c3cccnc3)cc2)C[C@H]1Cc1ccncc1
InChIInChI=1S/C22H23N3O/c26-22-16-25(15-21(22)12-17-7-10-23-11-8-17)14-18-3-5-19(6-4-18)20-2-1-9-24-13-20/h1-11,13,21-22,26H,12,14-16H2/t21-,22-/m1/s1
InChIKeyBJJKCQJIWONVQR-FGZHOGPDSA-N
XLogP3.18
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.18
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
(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 162635956
(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548354
(3R,4R)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
CID 143992061
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803
(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135113029
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155501184
(3R,4R)-1-(1-benzylpiperidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134704934
(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134701752
(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706124
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4-diol
CID 67508584
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
CID 134707152

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol (CID 162626048) is (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccc(-c3cccnc3)cc2)C[C@H]1Cc1ccncc1.
What is the InChIKey of (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is BJJKCQJIWONVQR-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H23N3O/c26-22-16-25(15-21(22)12-17-7-10-23-11-8-17)14-18-3-5-19(6-4-18)20-2-1-9-24-13-20/h1-11,13,21-22,26H,12,14-16H2/t21-,22-/m1/s1.
What are the key properties of (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol?
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 345.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 162626048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).