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

C26H23NO4 — CID 124722555

IUPAC(1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1
InChIInChI=1S/C26H23NO4/c1-14-5-7-15(8-6-14)22(28)13-31-17-4-2-3-16(11-17)27-25(29)23-18-9-10-19(21-12-20(18)21)24(23)26(27)30/h2-11,18-21,23-24H,12-13H2,1H3/t18-,19-,20-,21-,23+,24+/m0/s1
InChIKeyRNDYWWHMPXGAFG-MAMHMVEESA-N
MW413.47 g/mol
LogP3.81
Rot. Bonds5

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

(1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124722555) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-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-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124722555
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1
InChIInChI=1S/C26H23NO4/c1-14-5-7-15(8-6-14)22(28)13-31-17-4-2-3-16(11-17)27-25(29)23-18-9-10-19(21-12-20(18)21)24(23)26(27)30/h2-11,18-21,23-24H,12-13H2,1H3/t18-,19-,20-,21-,23+,24+/m0/s1
InChIKeyRNDYWWHMPXGAFG-MAMHMVEESA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-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

(1R,2S,6S,7R,8S,10S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151169
(1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151352
(1S,2R,6R,7S,8R,10R)-4-(3-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723375
(1S,2R,6R,7S,8R,10S)-4-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124719427
(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98255147
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124713222
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135897
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135900
(1S,2R,6R,7S,8R,10S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720774
(1S,2R,6R,7S,8R,10R)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720773
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124717098
[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] acetate
CID 98072295

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-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-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124722555) is (1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-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-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-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-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1.
What is the InChIKey of (1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is RNDYWWHMPXGAFG-MAMHMVEESA-N. The full InChI is InChI=1S/C26H23NO4/c1-14-5-7-15(8-6-14)22(28)13-31-17-4-2-3-16(11-17)27-25(29)23-18-9-10-19(21-12-20(18)21)24(23)26(27)30/h2-11,18-21,23-24H,12-13H2,1H3/t18-,19-,20-,21-,23+,24+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 413.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124722555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).