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

C18H23N3O3 — CID 134706124

IUPAC(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESOCCOc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1
InChIInChI=1S/C18H23N3O3/c22-7-8-24-17-3-1-14(2-4-17)11-21-12-15(18(23)13-21)9-16-10-19-5-6-20-16/h1-6,10,15,18,22-23H,7-9,11-13H2/t15-,18-/m1/s1
InChIKeyNLUFEQHIMNEXNU-CRAIPNDOSA-N
MW329.40 g/mol
LogP0.88
Rot. Bonds7

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

(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134706124) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134706124
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESOCCOc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1
InChIInChI=1S/C18H23N3O3/c22-7-8-24-17-3-1-14(2-4-17)11-21-12-15(18(23)13-21)9-16-10-19-5-6-20-16/h1-6,10,15,18,22-23H,7-9,11-13H2/t15-,18-/m1/s1
InChIKeyNLUFEQHIMNEXNU-CRAIPNDOSA-N
XLogP0.88
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 134710392
(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135096566
(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134705909
(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134697893
(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135111453
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135110363
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134710512
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134705357
(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135107162
(3S,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134712569
(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-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134706124) is (3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is OCCOc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1.
What is the InChIKey of (3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is NLUFEQHIMNEXNU-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-7-8-24-17-3-1-14(2-4-17)11-21-12-15(18(23)13-21)9-16-10-19-5-6-20-16/h1-6,10,15,18,22-23H,7-9,11-13H2/t15-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 329.40 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134706124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).