(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate

C24H21NO4 — CID 23306425

IUPAC(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21NO4/c26-20(29-19-10-8-16(9-11-19)15-4-2-1-3-5-15)12-13-25-23(27)21-17-6-7-18(14-17)22(21)24(25)28/h1-11,17-18,21-22H,12-14H2/t17-,18-,21+,22+/m1/s1
InChIKeyLIYXPRLZCQNJHF-UBBRYJJRSA-N
MW387.44 g/mol
LogP3.46
Rot. Bonds5

About (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate

(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (PubChem CID 23306425) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
PubChem CID23306425
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21NO4/c26-20(29-19-10-8-16(9-11-19)15-4-2-1-3-5-15)12-13-25-23(27)21-17-6-7-18(14-17)22(21)24(25)28/h1-11,17-18,21-22H,12-14H2/t17-,18-,21+,22+/m1/s1
InChIKeyLIYXPRLZCQNJHF-UBBRYJJRSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
CID 2939617
(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849
(4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98088668
naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98158597
phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
CID 139812443
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670
[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98156005
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
(4-phenylphenyl) 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124717694
(4-phenylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2938949
(4-phenoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097933

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The IUPAC name of (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (CID 23306425) is (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.
What is the SMILES notation for (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The canonical SMILES for (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The InChIKey is LIYXPRLZCQNJHF-UBBRYJJRSA-N. The full InChI is InChI=1S/C24H21NO4/c26-20(29-19-10-8-16(9-11-19)15-4-2-1-3-5-15)12-13-25-23(27)21-17-6-7-18(14-17)22(21)24(25)28/h1-11,17-18,21-22H,12-14H2/t17-,18-,21+,22+/m1/s1.
What are the key properties of (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate has a molecular weight of 387.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is sourced from PubChem (CID 23306425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).