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

C21H22N4O5 — CID 78815481

IUPAC2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c(C2CCCN2Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C21H22N4O5/c1-28-16-9-10-19(29-2)17(12-16)18-4-3-11-24(18)13-20-22-23-21(30-20)14-5-7-15(8-6-14)25(26)27/h5-10,12,18H,3-4,11,13H2,1-2H3
InChIKeyOUKWCQOQHZCVKA-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.00
Rot. Bonds7

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

2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 78815481) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID78815481
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c(C2CCCN2Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C21H22N4O5/c1-28-16-9-10-19(29-2)17(12-16)18-4-3-11-24(18)13-20-22-23-21(30-20)14-5-7-15(8-6-14)25(26)27/h5-10,12,18H,3-4,11,13H2,1-2H3
InChIKeyOUKWCQOQHZCVKA-UHFFFAOYSA-N
XLogP4.00
TPSA103.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 41187702
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine
CID 16796297
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
4-[5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 155988650
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
3-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenylpyrazole
CID 47084712
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 49153827
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 26522180

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 78815481) is 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is COc1ccc(OC)c(C2CCCN2Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is OUKWCQOQHZCVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-28-16-9-10-19(29-2)17(12-16)18-4-3-11-24(18)13-20-22-23-21(30-20)14-5-7-15(8-6-14)25(26)27/h5-10,12,18H,3-4,11,13H2,1-2H3.
What are the key properties of 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 410.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 78815481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).