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

C24H20N4O7 — CID 54775159

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide
SMILESO=C(CC(c1ccc([N+](=O)[O-])cc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H20N4O7/c29-20(25-17-3-1-2-4-18(17)28(34)35)12-19(13-7-9-16(10-8-13)27(32)33)26-23(30)21-14-5-6-15(11-14)22(21)24(26)31/h1-10,14-15,19,21-22H,11-12H2,(H,25,29)
InChIKeyNYULXQJBVDVNSD-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.38
Rot. Bonds7

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide (PubChem CID 54775159) has the molecular formula C24H20N4O7 and a molecular weight of 476.45 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide
PubChem CID54775159
Molecular FormulaC24H20N4O7
Molecular Weight476.45 g/mol
Exact Mass476.13
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide
SMILESO=C(CC(c1ccc([N+](=O)[O-])cc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H20N4O7/c29-20(25-17-3-1-2-4-18(17)28(34)35)12-19(13-7-9-16(10-8-13)27(32)33)26-23(30)21-14-5-6-15(11-14)22(21)24(26)31/h1-10,14-15,19,21-22H,11-12H2,(H,25,29)
InChIKeyNYULXQJBVDVNSD-UHFFFAOYSA-N
XLogP3.38
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-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,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-(2-nitrophenyl)propanamide
CID 54775069
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
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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 54774571
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-nitrophenyl)-2-(4-nitrophenyl)acetamide
CID 3300746
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)-N,N-dimethyl-3-(3-nitrophenyl)propanamide
CID 54774562
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 50740512
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide
CID 54775181

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-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide?
The IUPAC name of 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) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide is O=C(CC(c1ccc([N+](=O)[O-])cc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide?
The InChIKey is NYULXQJBVDVNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O7/c29-20(25-17-3-1-2-4-18(17)28(34)35)12-19(13-7-9-16(10-8-13)27(32)33)26-23(30)21-14-5-6-15(11-14)22(21)24(26)31/h1-10,14-15,19,21-22H,11-12H2,(H,25,29).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide has a molecular weight of 476.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 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-(2-nitrophenyl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 54775159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).