(1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C21H25NO2 — CID 124724793

IUPAC(1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25NO2/c23-19-17-13-1-2-14(16-6-15(13)16)18(17)20(24)22(19)21-7-10-3-11(8-21)5-12(4-10)9-21/h1-2,10-18H,3-9H2/t10?,11?,12?,13-,14-,15-,16-,17-,18+,21?/m0/s1
InChIKeyZUJPHRGYJYIRDO-OYEPGGFOSA-N
MW323.44 g/mol
LogP3.01
Rot. Bonds1

About (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124724793) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124724793
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25NO2/c23-19-17-13-1-2-14(16-6-15(13)16)18(17)20(24)22(19)21-7-10-3-11(8-21)5-12(4-10)9-21/h1-2,10-18H,3-9H2/t10?,11?,12?,13-,14-,15-,16-,17-,18+,21?/m0/s1
InChIKeyZUJPHRGYJYIRDO-OYEPGGFOSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione 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

(1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 129430718
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1R,2S,6S,7R,8S,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98125027
(1S,2R,6S,7S,8R,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723517
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124718747
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 90164696
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
(1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98206296

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124724793) is (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ZUJPHRGYJYIRDO-OYEPGGFOSA-N. The full InChI is InChI=1S/C21H25NO2/c23-19-17-13-1-2-14(16-6-15(13)16)18(17)20(24)22(19)21-7-10-3-11(8-21)5-12(4-10)9-21/h1-2,10-18H,3-9H2/t10?,11?,12?,13-,14-,15-,16-,17-,18+,21?/m0/s1.
What are the key properties of (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 323.44 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124724793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).