4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C22H21NO4 — CID 2939053

IUPAC4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1ccc(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-26-16-8-10-18(11-9-16)27-17-6-4-15(5-7-17)23-21(24)19-13-2-3-14(12-13)20(19)22(23)25/h4-11,13-14,19-20H,2-3,12H2,1H3
InChIKeyTWTPGOLFZUKYGF-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.02
Rot. Bonds4

About 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 2939053) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID2939053
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1ccc(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-26-16-8-10-18(11-9-16)27-17-6-4-15(5-7-17)23-21(24)19-13-2-3-14(12-13)20(19)22(23)25/h4-11,13-14,19-20H,2-3,12H2,1H3
InChIKeyTWTPGOLFZUKYGF-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.02
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

4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2933539
(1S,2R,6R,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98259406
(1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6593774
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
(1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11881210
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)benzamide
CID 56949897
(1R,2S,6S,7S,8S,10S)-4-[4-(4-methoxyphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98157447
4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2883056
(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19181190
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(15S,19R)-17-[4-(4-methoxyphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1218205
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 2939053) is 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is COc1ccc(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is TWTPGOLFZUKYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-26-16-8-10-18(11-9-16)27-17-6-4-15(5-7-17)23-21(24)19-13-2-3-14(12-13)20(19)22(23)25/h4-11,13-14,19-20H,2-3,12H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 363.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 2939053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).