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

C22H17Cl2N3O6 — CID 54775026

IUPACN-(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
SMILESO=C(CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2N3O6/c23-12-3-4-14(13(24)8-12)25-17(28)9-15(16-5-6-18(33-16)27(31)32)26-21(29)19-10-1-2-11(7-10)20(19)22(26)30/h1-6,8,10-11,15,19-20H,7,9H2,(H,25,28)
InChIKeyNIQZGLKXNXEKPL-UHFFFAOYSA-N
MW490.30 g/mol
LogP4.37
Rot. Bonds6

About 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

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 (PubChem CID 54775026) has the molecular formula C22H17Cl2N3O6 and a molecular weight of 490.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID54775026
Molecular FormulaC22H17Cl2N3O6
Molecular Weight490.30 g/mol
Exact Mass489.05
IUPAC NameN-(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
SMILESO=C(CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2N3O6/c23-12-3-4-14(13(24)8-12)25-17(28)9-15(16-5-6-18(33-16)27(31)32)26-21(29)19-10-1-2-11(7-10)20(19)22(26)30/h1-6,8,10-11,15,19-20H,7,9H2,(H,25,28)
InChIKeyNIQZGLKXNXEKPL-UHFFFAOYSA-N
XLogP4.37
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.30
LogP ≤ 54.37
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-methyl-3-(5-nitrofuran-2-yl)propanamide
CID 54775064
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
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)-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
N,3-bis(4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774830
N-(2,4-dichlorophenyl)-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]acetamide
CID 66491031
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-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-hydroxyphenyl)propanamide
CID 54774888
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
CID 19133888
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide
CID 54775159
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 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?
The InChIKey is NIQZGLKXNXEKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O6/c23-12-3-4-14(13(24)8-12)25-17(28)9-15(16-5-6-18(33-16)27(31)32)26-21(29)19-10-1-2-11(7-10)20(19)22(26)30/h1-6,8,10-11,15,19-20H,7,9H2,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 490.30 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54775026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).