[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate

C34H36N2O7 — CID 3121324

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)C(CCCCN2C(=O)C3C4C=CC(C4)C3C2=O)N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C34H36N2O7/c1-17-6-7-18(2)23(13-17)25(37)16-43-34(42)24(36-32(40)28-21-10-11-22(15-21)29(28)33(36)41)5-3-4-12-35-30(38)26-19-8-9-20(14-19)27(26)31(35)39/h6-11,13,19-22,24,26-29H,3-5,12,14-16H2,1-2H3
InChIKeyUXLKJXVIKDYIOP-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.18
Rot. Bonds10

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate (PubChem CID 3121324) has the molecular formula C34H36N2O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
PubChem CID3121324
Molecular FormulaC34H36N2O7
Molecular Weight584.67 g/mol
Exact Mass584.25
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)C(CCCCN2C(=O)C3C4C=CC(C4)C3C2=O)N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C34H36N2O7/c1-17-6-7-18(2)23(13-17)25(37)16-43-34(42)24(36-32(40)28-21-10-11-22(15-21)29(28)33(36)41)5-3-4-12-35-30(38)26-19-8-9-20(14-19)27(26)31(35)39/h6-11,13,19-22,24,26-29H,3-5,12,14-16H2,1-2H3
InChIKeyUXLKJXVIKDYIOP-UHFFFAOYSA-N
XLogP3.18
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98120900
[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
CID 3119417
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 99656564
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
CID 40735704
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate
CID 5069479
2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
CID 74482673
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
CID 4161622
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11894237
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3342851
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124712359
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 19181185
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
CID 3121325

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate (CID 3121324) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate is Cc1ccc(C)c(C(=O)COC(=O)C(CCCCN2C(=O)C3C4C=CC(C4)C3C2=O)N2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The InChIKey is UXLKJXVIKDYIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O7/c1-17-6-7-18(2)23(13-17)25(37)16-43-34(42)24(36-32(40)28-21-10-11-22(15-21)29(28)33(36)41)5-3-4-12-35-30(38)26-19-8-9-20(14-19)27(26)31(35)39/h6-11,13,19-22,24,26-29H,3-5,12,14-16H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate has a molecular weight of 584.67 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate is sourced from PubChem (CID 3121324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).