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

C29H25NO4 — CID 41039080

IUPAC(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25NO4/c31-24(20-12-10-19(11-13-20)18-6-2-1-3-7-18)17-34-25-9-5-4-8-23(25)30-28(32)26-21-14-15-22(16-21)27(26)29(30)33/h1-13,21-22,26-27H,14-17H2/t21-,22+,26-,27+
InChIKeyHNQNLJFONATHGQ-STPMEKMUSA-N
MW451.52 g/mol
LogP5.15
Rot. Bonds6

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

(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 41039080) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID41039080
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25NO4/c31-24(20-12-10-19(11-13-20)18-6-2-1-3-7-18)17-34-25-9-5-4-8-23(25)30-28(32)26-21-14-15-22(16-21)27(26)29(30)33/h1-13,21-22,26-27H,14-17H2/t21-,22+,26-,27+
InChIKeyHNQNLJFONATHGQ-STPMEKMUSA-N
XLogP5.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98151308
[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate
CID 124719433
(1S,2S,6S,7S)-4-[2-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6595516
(1R,2R,6S,7R,8S,10S)-4-(2-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98279077
(1R,2S,6S,7S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6554881
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98124150
(1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723342
(1R,2S,6S,7S,8S,10S)-4-[2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151491
(1S,2R,6R,7S,8R,10R)-4-[2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713043
(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 28958327
(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292884
(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124715066

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 41039080) is (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HNQNLJFONATHGQ-STPMEKMUSA-N. The full InChI is InChI=1S/C29H25NO4/c31-24(20-12-10-19(11-13-20)18-6-2-1-3-7-18)17-34-25-9-5-4-8-23(25)30-28(32)26-21-14-15-22(16-21)27(26)29(30)33/h1-13,21-22,26-27H,14-17H2/t21-,22+,26-,27+.
What are the key properties of (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 451.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 41039080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).