(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

C25H23N3O5 — CID 98304774

IUPAC(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
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C25H23N3O5/c29-23(26-18-7-4-8-19(14-18)28(32)33)20(13-15-5-2-1-3-6-15)27-24(30)21-16-9-10-17(12-11-16)22(21)25(27)31/h1-10,14,16-17,20-22H,11-13H2,(H,26,29)/t16-,17-,20-,21-,22-/m0/s1
InChIKeyDERQCRYIKGATJY-NXQKYAITSA-N
MW445.48 g/mol
LogP3.34
Rot. Bonds6

About (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

(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 (PubChem CID 98304774) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98304774
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(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
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C25H23N3O5/c29-23(26-18-7-4-8-19(14-18)28(32)33)20(13-15-5-2-1-3-6-15)27-24(30)21-16-9-10-17(12-11-16)22(21)25(27)31/h1-10,14,16-17,20-22H,11-13H2,(H,26,29)/t16-,17-,20-,21-,22-/m0/s1
InChIKeyDERQCRYIKGATJY-NXQKYAITSA-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'}

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Related Compounds

(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
(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-(4-nitrophenyl)-3-phenylpropanamide
CID 98304777
(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
(2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide
CID 100861637
(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
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
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276598
(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
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)-3-phenylpropanamide
CID 98193298
(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)-N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 124722545

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (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?
The InChIKey is DERQCRYIKGATJY-NXQKYAITSA-N. The full InChI is InChI=1S/C25H23N3O5/c29-23(26-18-7-4-8-19(14-18)28(32)33)20(13-15-5-2-1-3-6-15)27-24(30)21-16-9-10-17(12-11-16)22(21)25(27)31/h1-10,14,16-17,20-22H,11-13H2,(H,26,29)/t16-,17-,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 98304774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).