(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C19H21NO2 — CID 68544955

IUPAC(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1C
InChIInChI=1S/C19H21NO2/c1-9-3-4-11(7-10(9)2)20-18(21)16-12-5-6-13(15-8-14(12)15)17(16)19(20)22/h3-4,7,12-17H,5-6,8H2,1-2H3/t12-,13+,14+,15-,16-,17+
InChIKeyGGLQBHTXZYJPON-BOFKIOBHSA-N
MW295.38 g/mol
LogP3.08
Rot. Bonds1

About (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68544955) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68544955
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1C
InChIInChI=1S/C19H21NO2/c1-9-3-4-11(7-10(9)2)20-18(21)16-12-5-6-13(15-8-14(12)15)17(16)19(20)22/h3-4,7,12-17H,5-6,8H2,1-2H3/t12-,13+,14+,15-,16-,17+
InChIKeyGGLQBHTXZYJPON-BOFKIOBHSA-N
XLogP3.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.08
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-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68546443
(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69106197
(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544159
(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99732135
(1S,2S,6R,7S,8R,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124731673
4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3242877
(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544064
(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68548434
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
4-(3,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644813
(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68547027
(1R,2S,6S,7S)-4-(3,4-dimethylphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6542380

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68544955) is (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1C.
What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is GGLQBHTXZYJPON-BOFKIOBHSA-N. The full InChI is InChI=1S/C19H21NO2/c1-9-3-4-11(7-10(9)2)20-18(21)16-12-5-6-13(15-8-14(12)15)17(16)19(20)22/h3-4,7,12-17H,5-6,8H2,1-2H3/t12-,13+,14+,15-,16-,17+.
What are the key properties of (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 295.38 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68544955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).