1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

C17H17N3O4 — CID 139216088

IUPAC1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1C[C@@H](c2ccc([N+](=O)[O-])o2)Nc2ccccc21
InChIInChI=1S/C17H17N3O4/c21-16-6-3-9-19(16)14-10-13(15-7-8-17(24-15)20(22)23)18-12-5-2-1-4-11(12)14/h1-2,4-5,7-8,13-14,18H,3,6,9-10H2/t13-,14-/m0/s1
InChIKeyPEGKIYNGBRMBEM-KBPBESRZSA-N
MW327.34 g/mol
LogP3.41
Rot. Bonds3

About 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one (PubChem CID 139216088) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
PubChem CID139216088
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1C[C@@H](c2ccc([N+](=O)[O-])o2)Nc2ccccc21
InChIInChI=1S/C17H17N3O4/c21-16-6-3-9-19(16)14-10-13(15-7-8-17(24-15)20(22)23)18-12-5-2-1-4-11(12)14/h1-2,4-5,7-8,13-14,18H,3,6,9-10H2/t13-,14-/m0/s1
InChIKeyPEGKIYNGBRMBEM-KBPBESRZSA-N
XLogP3.41
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one (CID 139216088) is 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one is O=C1CCCN1[C@H]1C[C@@H](c2ccc([N+](=O)[O-])o2)Nc2ccccc21.
What is the InChIKey of 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The InChIKey is PEGKIYNGBRMBEM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-16-6-3-9-19(16)14-10-13(15-7-8-17(24-15)20(22)23)18-12-5-2-1-4-11(12)14/h1-2,4-5,7-8,13-14,18H,3,6,9-10H2/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one has a molecular weight of 327.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(5-nitrofuran-2-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 139216088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).