1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide

C21H28N4O5 — CID 49032240

IUPAC1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)NCCCc3nc(C(C)C)no3)CC2=O)c1
InChIInChI=1S/C21H28N4O5/c1-13(2)20-23-18(30-24-20)6-5-9-22-21(27)14-10-19(26)25(12-14)16-11-15(28-3)7-8-17(16)29-4/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3,(H,22,27)
InChIKeyXCAQSFYDBQDJFG-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.31
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide

1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 49032240) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID49032240
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)NCCCc3nc(C(C)C)no3)CC2=O)c1
InChIInChI=1S/C21H28N4O5/c1-13(2)20-23-18(30-24-20)6-5-9-22-21(27)14-10-19(26)25(12-14)16-11-15(28-3)7-8-17(16)29-4/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3,(H,22,27)
InChIKeyXCAQSFYDBQDJFG-UHFFFAOYSA-N
XLogP2.31
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2,5-dimethoxyphenyl)-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 9394742
1-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84504606
3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium
CID 9396235
(3R)-1-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94039761
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9395060
(3R)-1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9351564
(3R)-1-(2,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 9396685
1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 17187446
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188452
methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 9317880
(3R)-1-(2,4-dimethoxyphenyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92589248

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide (CID 49032240) is 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide is COc1ccc(OC)c(N2CC(C(=O)NCCCc3nc(C(C)C)no3)CC2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is XCAQSFYDBQDJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-13(2)20-23-18(30-24-20)6-5-9-22-21(27)14-10-19(26)25(12-14)16-11-15(28-3)7-8-17(16)29-4/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3,(H,22,27).
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide?
1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 49032240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).