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

C24H24N2O4 — CID 3446292

IUPAC4-[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
SMILESO=C1C2C3CCC(C3)C2C(=O)N1c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C24H24N2O4/c27-21-17-11-1-2-12(9-11)18(17)22(28)25(21)15-5-7-16(8-6-15)26-23(29)19-13-3-4-14(10-13)20(19)24(26)30/h5-8,11-14,17-20H,1-4,9-10H2
InChIKeyLBSIMHOZLIGMKS-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.76
Rot. Bonds2

About 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

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 (PubChem CID 3446292) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID3446292
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[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
SMILESO=C1C2C3CCC(C3)C2C(=O)N1c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C24H24N2O4/c27-21-17-11-1-2-12(9-11)18(17)22(28)25(21)15-5-7-16(8-6-15)26-23(29)19-13-3-4-14(10-13)20(19)24(26)30/h5-8,11-14,17-20H,1-4,9-10H2
InChIKeyLBSIMHOZLIGMKS-UHFFFAOYSA-N
XLogP2.76
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 5094599
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053
4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2933539
(1S,2R,6R,7S)-4-[3-chloro-4-[(1S,2R,6S,7S)-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 124715938
(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124717284
(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
(1S,2S,6R,7R)-4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900771
(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18555085
4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2932256

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2C3CCC(C3)C2C(=O)N1c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is LBSIMHOZLIGMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c27-21-17-11-1-2-12(9-11)18(17)22(28)25(21)15-5-7-16(8-6-15)26-23(29)19-13-3-4-14(10-13)20(19)24(26)30/h5-8,11-14,17-20H,1-4,9-10H2.
What are the key properties of 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?
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 has a molecular weight of 404.47 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3446292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).