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

C22H19N3O7 — CID 54775017

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-hydroxyphenyl)-3-(5-nitrofuran-2-yl)propanamide
SMILESO=C(CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H19N3O7/c26-14-5-3-13(4-6-14)23-17(27)10-15(16-7-8-18(32-16)25(30)31)24-21(28)19-11-1-2-12(9-11)20(19)22(24)29/h1-8,11-12,15,19-20,26H,9-10H2,(H,23,27)
InChIKeyMCRGSSLYKFHLHG-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.77
Rot. Bonds6

About 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

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 (PubChem CID 54775017) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-hydroxyphenyl)-3-(5-nitrofuran-2-yl)propanamide
PubChem CID54775017
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-hydroxyphenyl)-3-(5-nitrofuran-2-yl)propanamide
SMILESO=C(CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H19N3O7/c26-14-5-3-13(4-6-14)23-17(27)10-15(16-7-8-18(32-16)25(30)31)24-21(28)19-11-1-2-12(9-11)20(19)22(24)29/h1-8,11-12,15,19-20,26H,9-10H2,(H,23,27)
InChIKeyMCRGSSLYKFHLHG-UHFFFAOYSA-N
XLogP2.77
TPSA142.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-ethyl-3-(5-nitrofuran-2-yl)propanamide
CID 54775070
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)-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-(4-hydroxyphenyl)propanamide
CID 54774895
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
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)-N-ethylpropanamide
CID 54775303
3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774573
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

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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-3-(5-nitrofuran-2-yl)propanamide (CID 54775017) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is MCRGSSLYKFHLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c26-14-5-3-13(4-6-14)23-17(27)10-15(16-7-8-18(32-16)25(30)31)24-21(28)19-11-1-2-12(9-11)20(19)22(24)29/h1-8,11-12,15,19-20,26H,9-10H2,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 437.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-hydroxyphenyl)-3-(5-nitrofuran-2-yl)propanamide is sourced from PubChem (CID 54775017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).