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

C22H27NO2 — CID 129430718

IUPAC(1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-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)N1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO2/c24-20-18-14-1-2-15(17-6-16(14)17)19(18)21(25)23(20)10-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,11-19H,3-10H2/t11?,12?,13?,14-,15-,16-,17-,18+,19+,22?/m0/s1
InChIKeyJXYVCHQGCVLMJJ-KYDCYYFGSA-N
MW337.46 g/mol
LogP3.26
Rot. Bonds2

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

(1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 129430718) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID129430718
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-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)N1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO2/c24-20-18-14-1-2-15(17-6-16(14)17)19(18)21(25)23(20)10-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,11-19H,3-10H2/t11?,12?,13?,14-,15-,16-,17-,18+,19+,22?/m0/s1
InChIKeyJXYVCHQGCVLMJJ-KYDCYYFGSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.26
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,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 3266184
(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
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
3-[(1R,2R,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940905
methyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2925250
(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98123815
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
(1S,2R,6R,7S,8R,10R)-4-[(4-fluoroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124721010
(1S,2R,6S,7S,8R,10R)-4-[(4-bromoanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712709
(1R,2S,6S,7R,8S,10S)-4-[(4-fluoroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98106035
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-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (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) is (1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-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)N1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is JXYVCHQGCVLMJJ-KYDCYYFGSA-N. The full InChI is InChI=1S/C22H27NO2/c24-20-18-14-1-2-15(17-6-16(14)17)19(18)21(25)23(20)10-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,11-19H,3-10H2/t11?,12?,13?,14-,15-,16-,17-,18+,19+,22?/m0/s1.
What are the key properties of (1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 337.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 129430718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).