(3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

C17H21N3O2 — CID 135090297

IUPAC(3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCOc1ccnc(CN2C[C@@H](Cc3ccncc3)[C@H](O)C2)c1
InChIInChI=1S/C17H21N3O2/c1-22-16-4-7-19-15(9-16)11-20-10-14(17(21)12-20)8-13-2-5-18-6-3-13/h2-7,9,14,17,21H,8,10-12H2,1H3/t14-,17-/m1/s1
InChIKeyKAJIAPVXHQGISS-RHSMWYFYSA-N
MW299.37 g/mol
LogP1.52
Rot. Bonds5

About (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 135090297) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID135090297
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCOc1ccnc(CN2C[C@@H](Cc3ccncc3)[C@H](O)C2)c1
InChIInChI=1S/C17H21N3O2/c1-22-16-4-7-19-15(9-16)11-20-10-14(17(21)12-20)8-13-2-5-18-6-3-13/h2-7,9,14,17,21H,8,10-12H2,1H3/t14-,17-/m1/s1
InChIKeyKAJIAPVXHQGISS-RHSMWYFYSA-N
XLogP1.52
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135113029
(3R,4R)-1-(pyridin-3-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134709218
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155501184
(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134701752
(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134697893
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707878
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol
CID 162626048
2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
CID 135119308
(3R,4R)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
CID 143992061
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
CID 134707152
4-[[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine
CID 97422462

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 135090297) is (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is COc1ccnc(CN2C[C@@H](Cc3ccncc3)[C@H](O)C2)c1.
What is the InChIKey of (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is KAJIAPVXHQGISS-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-16-4-7-19-15(9-16)11-20-10-14(17(21)12-20)8-13-2-5-18-6-3-13/h2-7,9,14,17,21H,8,10-12H2,1H3/t14-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 299.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135090297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).