(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C17H21N3O3 — CID 134697893

IUPAC(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1O
InChIInChI=1S/C17H21N3O3/c1-23-17-3-2-12(6-15(17)21)9-20-10-13(16(22)11-20)7-14-8-18-4-5-19-14/h2-6,8,13,16,21-22H,7,9-11H2,1H3/t13-,16-/m1/s1
InChIKeyVKWOLSRBBJATIM-CZUORRHYSA-N
MW315.37 g/mol
LogP1.23
Rot. Bonds5

About (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134697893) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134697893
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1O
InChIInChI=1S/C17H21N3O3/c1-23-17-3-2-12(6-15(17)21)9-20-10-13(16(22)11-20)7-14-8-18-4-5-19-14/h2-6,8,13,16,21-22H,7,9-11H2,1H3/t13-,16-/m1/s1
InChIKeyVKWOLSRBBJATIM-CZUORRHYSA-N
XLogP1.23
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135111453
(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706124
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123
3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 134701706
5-[[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenol
CID 70709010
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-2-methoxyphenol
CID 84594406
2-[4-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 134710392
(3S,4R)-1-(3-methoxy-6-methyl-2-pyridinyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 155492969
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
(3S,4R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135091600

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134697893) is (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is COc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1O.
What is the InChIKey of (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is VKWOLSRBBJATIM-CZUORRHYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-17-3-2-12(6-15(17)21)9-20-10-13(16(22)11-20)7-14-8-18-4-5-19-14/h2-6,8,13,16,21-22H,7,9-11H2,1H3/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 315.37 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134697893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).