N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

C23H26N4O4 — CID 108791163

IUPACN-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESCCc1ccc(NC(=O)C2CC(=O)N(c3ccc(N4CCCC4)cc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N4O4/c1-2-16-5-6-18(14-21(16)27(30)31)24-23(29)17-13-22(28)26(15-17)20-9-7-19(8-10-20)25-11-3-4-12-25/h5-10,14,17H,2-4,11-13,15H2,1H3,(H,24,29)
InChIKeyWFYVINWEGFSUNC-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.75
Rot. Bonds6

About N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 108791163) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID108791163
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESCCc1ccc(NC(=O)C2CC(=O)N(c3ccc(N4CCCC4)cc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N4O4/c1-2-16-5-6-18(14-21(16)27(30)31)24-23(29)17-13-22(28)26(15-17)20-9-7-19(8-10-20)25-11-3-4-12-25/h5-10,14,17H,2-4,11-13,15H2,1H3,(H,24,29)
InChIKeyWFYVINWEGFSUNC-UHFFFAOYSA-N
XLogP3.75
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethyl-3-nitrophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785663
(3R)-N-(4-chloro-3-nitrophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388767
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056123
(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004968
N-(2-ethyl-6-methylphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791078
N-(3-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791012
1-(4-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187469
5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
N-(4-methoxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791034
1-(4-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188168

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (CID 108791163) is N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is CCc1ccc(NC(=O)C2CC(=O)N(c3ccc(N4CCCC4)cc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is WFYVINWEGFSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-16-5-6-18(14-21(16)27(30)31)24-23(29)17-13-22(28)26(15-17)20-9-7-19(8-10-20)25-11-3-4-12-25/h5-10,14,17H,2-4,11-13,15H2,1H3,(H,24,29).
What are the key properties of N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108791163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).