2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C21H21N3O4 — CID 75615498

IUPAC2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C3CCN(Cc4ccc5c(c4)OCO5)C3)o2)cc1
InChIInChI=1S/C21H21N3O4/c1-25-17-5-3-15(4-6-17)20-22-23-21(28-20)16-8-9-24(12-16)11-14-2-7-18-19(10-14)27-13-26-18/h2-7,10,16H,8-9,11-13H2,1H3
InChIKeyGHYTUYPIMURDGT-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.46
Rot. Bonds5

About 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 75615498) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID75615498
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C3CCN(Cc4ccc5c(c4)OCO5)C3)o2)cc1
InChIInChI=1S/C21H21N3O4/c1-25-17-5-3-15(4-6-17)20-22-23-21(28-20)16-8-9-24(12-16)11-14-2-7-18-19(10-14)27-13-26-18/h2-7,10,16H,8-9,11-13H2,1H3
InChIKeyGHYTUYPIMURDGT-UHFFFAOYSA-N
XLogP3.46
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-5-[1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615482
2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8559669
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole
CID 75615595
2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 75615410
2-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazole
CID 92563198
2-(4-methoxyphenyl)-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137795
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 121068958
2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137446
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
CID 69214026
2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 51137796
2-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 110243034
2-[[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methyl]phenol
CID 75615431

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 75615498) is 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(C3CCN(Cc4ccc5c(c4)OCO5)C3)o2)cc1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is GHYTUYPIMURDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-25-17-5-3-15(4-6-17)20-22-23-21(28-20)16-8-9-24(12-16)11-14-2-7-18-19(10-14)27-13-26-18/h2-7,10,16H,8-9,11-13H2,1H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 379.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 75615498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).