(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C23H23NO2 — CID 11894366

IUPAC(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c(C)c1
InChIInChI=1S/C23H23NO2/c1-13-8-9-19(14(2)10-13)24-22(25)20-16-11-17(15-6-4-3-5-7-15)18(12-16)21(20)23(24)26/h3-10,16-18,20-21H,11-12H2,1-2H3/t16-,17-,18-,20+,21+/m1/s1
InChIKeyCWSOSCYIFYAMMI-QEUPLWARSA-N
MW345.44 g/mol
LogP4.23
Rot. Bonds2

About (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11894366) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11894366
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c(C)c1
InChIInChI=1S/C23H23NO2/c1-13-8-9-19(14(2)10-13)24-22(25)20-16-11-17(15-6-4-3-5-7-15)18(12-16)21(20)23(24)26/h3-10,16-18,20-21H,11-12H2,1-2H3/t16-,17-,18-,20+,21+/m1/s1
InChIKeyCWSOSCYIFYAMMI-QEUPLWARSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644813
(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98214059
4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3277536
(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163181819
(1R,2S,6S,7R,8R)-4-(2,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98214048
(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68545066
(1S,2R,6S,7R,8S)-4-(5-methyl-1,2-oxazol-3-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11905322
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306772
(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68546791
N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98338341
N-(2,6-dimethylphenyl)-3-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124715869
4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644858

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11894366) is (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c(C)c1.
What is the InChIKey of (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CWSOSCYIFYAMMI-QEUPLWARSA-N. The full InChI is InChI=1S/C23H23NO2/c1-13-8-9-19(14(2)10-13)24-22(25)20-16-11-17(15-6-4-3-5-7-15)18(12-16)21(20)23(24)26/h3-10,16-18,20-21H,11-12H2,1-2H3/t16-,17-,18-,20+,21+/m1/s1.
What are the key properties of (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 345.44 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11894366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).