2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide

C20H21N3O5 — CID 53276809

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C20H21N3O5/c1-10-9-14(23(27)28)7-8-15(10)21-18(24)11(2)22-19(25)16-12-3-4-13(6-5-12)17(16)20(22)26/h3-4,7-9,11-13,16-17H,5-6H2,1-2H3,(H,21,24)
InChIKeyOQZXFYCUHVRTQY-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.43
Rot. Bonds4

About 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide

2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 53276809) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID53276809
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C20H21N3O5/c1-10-9-14(23(27)28)7-8-15(10)21-18(24)11(2)22-19(25)16-12-3-4-13(6-5-12)17(16)20(22)26/h3-4,7-9,11-13,16-17H,5-6H2,1-2H3,(H,21,24)
InChIKeyOQZXFYCUHVRTQY-UHFFFAOYSA-N
XLogP2.43
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide
CID 129450360
(2S)-N-(4-bromo-2-methylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 124716930
N-(2-methyl-4-nitrophenyl)-2-(5-methylpyrazol-1-yl)propanamide
CID 19537233
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304494
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 18555234
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846982
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98304386
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
(2R)-N-(2,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 129450258
(2R)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-nitrophenyl)propanamide
CID 98279458

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide (CID 53276809) is 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)N1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is OQZXFYCUHVRTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-10-9-14(23(27)28)7-8-15(10)21-18(24)11(2)22-19(25)16-12-3-4-13(6-5-12)17(16)20(22)26/h3-4,7-9,11-13,16-17H,5-6H2,1-2H3,(H,21,24).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 383.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 53276809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).