3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide

C18H17N3O5 — CID 22107718

IUPAC3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5/c22-14(19-12-2-1-3-13(9-12)21(25)26)6-7-20-17(23)15-10-4-5-11(8-10)16(15)18(20)24/h1-5,9-11,15-16H,6-8H2,(H,19,22)/t10-,11-,15-,16+/m0/s1
InChIKeyMQBXZXGVNYMYDP-KUDNYVPYSA-N
MW355.35 g/mol
LogP1.73
Rot. Bonds5

About 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide

3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide (PubChem CID 22107718) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
PubChem CID22107718
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5/c22-14(19-12-2-1-3-13(9-12)21(25)26)6-7-20-17(23)15-10-4-5-11(8-10)16(15)18(20)24/h1-5,9-11,15-16H,6-8H2,(H,19,22)/t10-,11-,15-,16+/m0/s1
InChIKeyMQBXZXGVNYMYDP-KUDNYVPYSA-N
XLogP1.73
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.73
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

2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 98208528
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98208587
[2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945624
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 124764241
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-nitrophenyl)propanamide
CID 18192866
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
CID 18554798
N-(3,5-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 11893435
(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 124717563
N-(3-chloro-4-methylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98592136
N-[3,5-bis(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 5140330
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide
CID 46685685

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide (CID 22107718) is 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide is O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide?
The InChIKey is MQBXZXGVNYMYDP-KUDNYVPYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-14(19-12-2-1-3-13(9-12)21(25)26)6-7-20-17(23)15-10-4-5-11(8-10)16(15)18(20)24/h1-5,9-11,15-16H,6-8H2,(H,19,22)/t10-,11-,15-,16+/m0/s1.
What are the key properties of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide?
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide has a molecular weight of 355.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 22107718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).