(3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C21H24N4O3 — CID 135110363

IUPAC(3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1ccc(-c2nc(CN3C[C@@H](Cc4cnccn4)[C@H](O)C3)c(C)o2)cc1
InChIInChI=1S/C21H24N4O3/c1-14-19(24-21(28-14)15-3-5-18(27-2)6-4-15)12-25-11-16(20(26)13-25)9-17-10-22-7-8-23-17/h3-8,10,16,20,26H,9,11-13H2,1-2H3/t16-,20-/m1/s1
InChIKeyDUWLRGJQUJMKDG-OXQOHEQNSA-N
MW380.45 g/mol
LogP2.48
Rot. Bonds6

About (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 135110363) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID135110363
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1ccc(-c2nc(CN3C[C@@H](Cc4cnccn4)[C@H](O)C3)c(C)o2)cc1
InChIInChI=1S/C21H24N4O3/c1-14-19(24-21(28-14)15-3-5-18(27-2)6-4-15)12-25-11-16(20(26)13-25)9-17-10-22-7-8-23-17/h3-8,10,16,20,26H,9,11-13H2,1-2H3/t16-,20-/m1/s1
InChIKeyDUWLRGJQUJMKDG-OXQOHEQNSA-N
XLogP2.48
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706124
(3S,4R)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135090193
[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51426678
(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135107162
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
(3S,4R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135091600
(3S,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134712569
6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 134704843
2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
CID 25449704
(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135098037
2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135092164

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 135110363) is (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is COc1ccc(-c2nc(CN3C[C@@H](Cc4cnccn4)[C@H](O)C3)c(C)o2)cc1.
What is the InChIKey of (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is DUWLRGJQUJMKDG-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-19(24-21(28-14)15-3-5-18(27-2)6-4-15)12-25-11-16(20(26)13-25)9-17-10-22-7-8-23-17/h3-8,10,16,20,26H,9,11-13H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 380.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135110363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).