3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide

C17H17N3O6 — CID 54775064

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide
SMILESCNC(=O)CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H17N3O6/c1-18-12(21)7-10(11-4-5-13(26-11)20(24)25)19-16(22)14-8-2-3-9(6-8)15(14)17(19)23/h2-5,8-10,14-15H,6-7H2,1H3,(H,18,21)
InChIKeyUZEYWVHRJSZQGK-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.17
Rot. Bonds5

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide (PubChem CID 54775064) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide
PubChem CID54775064
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide
SMILESCNC(=O)CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H17N3O6/c1-18-12(21)7-10(11-4-5-13(26-11)20(24)25)19-16(22)14-8-2-3-9(6-8)15(14)17(19)23/h2-5,8-10,14-15H,6-7H2,1H3,(H,18,21)
InChIKeyUZEYWVHRJSZQGK-UHFFFAOYSA-N
XLogP1.17
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide
CID 54775070
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-hydroxyphenyl)-3-(5-nitrofuran-2-yl)propanamide
CID 54775017
N-(2,4-dichlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)propanamide
CID 54775026
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775286
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(2-nitrophenyl)propanamide
CID 54775069
3-(5-bromofuran-2-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 54775303
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methoxyphenyl)-N-methylpropanamide
CID 54775146
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,3-bis(4-nitrophenyl)propanamide
CID 54775167
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775024
3-(5-bromofuran-2-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54775301
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methylphenyl)-N-(2-nitrophenyl)propanamide
CID 54774921
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(4-nitrophenyl)propanamide
CID 54775237

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide (CID 54775064) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide is CNC(=O)CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide?
The InChIKey is UZEYWVHRJSZQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-18-12(21)7-10(11-4-5-13(26-11)20(24)25)19-16(22)14-8-2-3-9(6-8)15(14)17(19)23/h2-5,8-10,14-15H,6-7H2,1H3,(H,18,21).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide has a molecular weight of 359.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methyl-3-(5-nitrofuran-2-yl)propanamide is sourced from PubChem (CID 54775064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).