(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide

C25H23N3O5 — CID 98304777

IUPAC(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C25H23N3O5/c29-23(26-18-10-12-19(13-11-18)28(32)33)20(14-15-4-2-1-3-5-15)27-24(30)21-16-6-7-17(9-8-16)22(21)25(27)31/h1-7,10-13,16-17,20-22H,8-9,14H2,(H,26,29)/t16-,17-,20+,21-,22+/m0/s1
InChIKeyLYYTXKAIOUKXTO-RGBOINFLSA-N
MW445.48 g/mol
LogP3.34
Rot. Bonds6

About (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide

(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 98304777) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
PubChem CID98304777
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C25H23N3O5/c29-23(26-18-10-12-19(13-11-18)28(32)33)20(14-15-4-2-1-3-5-15)27-24(30)21-16-6-7-17(9-8-16)22(21)25(27)31/h1-7,10-13,16-17,20-22H,8-9,14H2,(H,26,29)/t16-,17-,20+,21-,22+/m0/s1
InChIKeyLYYTXKAIOUKXTO-RGBOINFLSA-N
XLogP3.34
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.34
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'}

Analyze (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide 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

(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 98304774
(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 92905359
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)butanamide
CID 98305143
(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
(2R)-N-(4-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279841
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide
CID 2925944
(2R)-N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98208692
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 98279846
(2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 41065784
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)-3-phenylpropanamide
CID 98304746
(2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 124724766
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276598

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide (CID 98304777) is (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide is O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide?
The InChIKey is LYYTXKAIOUKXTO-RGBOINFLSA-N. The full InChI is InChI=1S/C25H23N3O5/c29-23(26-18-10-12-19(13-11-18)28(32)33)20(14-15-4-2-1-3-5-15)27-24(30)21-16-6-7-17(9-8-16)22(21)25(27)31/h1-7,10-13,16-17,20-22H,8-9,14H2,(H,26,29)/t16-,17-,20+,21-,22+/m0/s1.
What are the key properties of (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide?
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 445.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 98304777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).