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

C25H27NO3 — CID 2933539

IUPAC4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)(C)c1ccc(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C25H27NO3/c1-25(2,3)17-6-10-19(11-7-17)29-20-12-8-18(9-13-20)26-23(27)21-15-4-5-16(14-15)22(21)24(26)28/h6-13,15-16,21-22H,4-5,14H2,1-3H3
InChIKeyXQIAPTDDLNFKGY-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.31
Rot. Bonds3

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

4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 2933539) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID2933539
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)(C)c1ccc(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C25H27NO3/c1-25(2,3)17-6-10-19(11-7-17)29-20-12-8-18(9-13-20)26-23(27)21-15-4-5-16(14-15)22(21)24(26)28/h6-13,15-16,21-22H,4-5,14H2,1-3H3
InChIKeyXQIAPTDDLNFKGY-UHFFFAOYSA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053
(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
(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7270860
(1R,2R,6R,7R)-4-[4-[4-[2-[4-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713875
(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903136
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19181190
4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2883056
4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 5094599

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 2933539) is 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)(C)c1ccc(Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XQIAPTDDLNFKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-25(2,3)17-6-10-19(11-7-17)29-20-12-8-18(9-13-20)26-23(27)21-15-4-5-16(14-15)22(21)24(26)28/h6-13,15-16,21-22H,4-5,14H2,1-3H3.
What are the key properties of 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 389.50 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 2933539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).