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

C23H21N3O6 — CID 54775069

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(2-nitrophenyl)propanamide
SMILESCc1ccc(C(CC(=O)Nc2ccccc2[N+](=O)[O-])N2C(=O)C3C4C=CC(C4)C3C2=O)o1
InChIInChI=1S/C23H21N3O6/c1-12-6-9-18(32-12)17(11-19(27)24-15-4-2-3-5-16(15)26(30)31)25-22(28)20-13-7-8-14(10-13)21(20)23(25)29/h2-9,13-14,17,20-21H,10-11H2,1H3,(H,24,27)
InChIKeyPAUBMMDNRUKDEH-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.37
Rot. Bonds6

About 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

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 (PubChem CID 54775069) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(2-nitrophenyl)propanamide
PubChem CID54775069
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(2-nitrophenyl)propanamide
SMILESCc1ccc(C(CC(=O)Nc2ccccc2[N+](=O)[O-])N2C(=O)C3C4C=CC(C4)C3C2=O)o1
InChIInChI=1S/C23H21N3O6/c1-12-6-9-18(32-12)17(11-19(27)24-15-4-2-3-5-16(15)26(30)31)25-22(28)20-13-7-8-14(10-13)21(20)23(25)29/h2-9,13-14,17,20-21H,10-11H2,1H3,(H,24,27)
InChIKeyPAUBMMDNRUKDEH-UHFFFAOYSA-N
XLogP3.37
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.37
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'}

Analyze 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 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

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-(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-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775024
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-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
CID 54775011
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)-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
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methoxyphenyl)-N-naphthalen-1-ylpropanamide
CID 54775233
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
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline
CID 134032103
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304

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)-3-(5-methylfuran-2-yl)-N-(2-nitrophenyl)propanamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(CC(=O)Nc2ccccc2[N+](=O)[O-])N2C(=O)C3C4C=CC(C4)C3C2=O)o1.
What is the InChIKey of 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?
The InChIKey is PAUBMMDNRUKDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-12-6-9-18(32-12)17(11-19(27)24-15-4-2-3-5-16(15)26(30)31)25-22(28)20-13-7-8-14(10-13)21(20)23(25)29/h2-9,13-14,17,20-21H,10-11H2,1H3,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 435.44 g/mol, XLogP of 3.37, 6 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)-3-(5-methylfuran-2-yl)-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 54775069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).