2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole

C21H26N4O3 — CID 95122209

IUPAC2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c([C@H]2CCN(Cc3nnc(-c4ccc(C)n4C)o3)C2)c1
InChIInChI=1S/C21H26N4O3/c1-14-5-7-18(24(14)2)21-23-22-20(28-21)13-25-10-9-15(12-25)17-11-16(26-3)6-8-19(17)27-4/h5-8,11,15H,9-10,12-13H2,1-4H3/t15-/m0/s1
InChIKeyXCLFMRSTUBWOKQ-HNNXBMFYSA-N
MW382.46 g/mol
LogP3.39
Rot. Bonds6

About 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole

2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole (PubChem CID 95122209) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
PubChem CID95122209
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c([C@H]2CCN(Cc3nnc(-c4ccc(C)n4C)o3)C2)c1
InChIInChI=1S/C21H26N4O3/c1-14-5-7-18(24(14)2)21-23-22-20(28-21)13-25-10-9-15(12-25)17-11-16(26-3)6-8-19(17)27-4/h5-8,11,15H,9-10,12-13H2,1-4H3/t15-/m0/s1
InChIKeyXCLFMRSTUBWOKQ-HNNXBMFYSA-N
XLogP3.39
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole (CID 95122209) is 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole is COc1ccc(OC)c([C@H]2CCN(Cc3nnc(-c4ccc(C)n4C)o3)C2)c1.
What is the InChIKey of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole?
The InChIKey is XCLFMRSTUBWOKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-5-7-18(24(14)2)21-23-22-20(28-21)13-25-10-9-15(12-25)17-11-16(26-3)6-8-19(17)27-4/h5-8,11,15H,9-10,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole?
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole has a molecular weight of 382.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 95122209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).