[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

C18H20N4O6 — CID 90564595

IUPAC[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC2c2nc(C3CC3)no2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O6/c1-26-14-8-11(13(22(24)25)9-15(14)27-2)18(23)21-7-3-4-12(21)17-19-16(20-28-17)10-5-6-10/h8-10,12H,3-7H2,1-2H3
InChIKeyPALIRXATCGDVHQ-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.85
Rot. Bonds6

About [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (PubChem CID 90564595) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
PubChem CID90564595
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC2c2nc(C3CC3)no2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O6/c1-26-14-8-11(13(22(24)25)9-15(14)27-2)18(23)21-7-3-4-12(21)17-19-16(20-28-17)10-5-6-10/h8-10,12H,3-7H2,1-2H3
InChIKeyPALIRXATCGDVHQ-UHFFFAOYSA-N
XLogP2.85
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.85
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'}

Analyze [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-nitrophenyl)-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564524
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 90564523
(2-chloro-5-nitrophenyl)-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564525
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 90564606
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90564653
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90564655
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 90564704
3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 90564410
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 90564532
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 90564707
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (CID 90564595) is [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCCC2c2nc(C3CC3)no2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The InChIKey is PALIRXATCGDVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-26-14-8-11(13(22(24)25)9-15(14)27-2)18(23)21-7-3-4-12(21)17-19-16(20-28-17)10-5-6-10/h8-10,12H,3-7H2,1-2H3.
What are the key properties of [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone has a molecular weight of 388.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 90564595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).