4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione

C25H27N3O4 — CID 143507778

IUPAC4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C3=C(OC)C4C5C=CC(CC5)C4C3=O)c2C1=O
InChIInChI=1S/C25H27N3O4/c1-4-15(5-2)28-24(30)16-7-6-8-17(20(16)25(28)31)26-27-21-22(29)18-13-9-11-14(12-10-13)19(18)23(21)32-3/h6-9,11,13-15,18-19H,4-5,10,12H2,1-3H3/b27-26+
InChIKeyOEBMVCPGTIFLMQ-CYYJNZCTSA-N
MW433.51 g/mol
LogP4.82
Rot. Bonds6

About 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione

4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione (PubChem CID 143507778) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
PubChem CID143507778
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C3=C(OC)C4C5C=CC(CC5)C4C3=O)c2C1=O
InChIInChI=1S/C25H27N3O4/c1-4-15(5-2)28-24(30)16-7-6-8-17(20(16)25(28)31)26-27-21-22(29)18-13-9-11-14(12-10-13)19(18)23(21)32-3/h6-9,11,13-15,18-19H,4-5,10,12H2,1-3H3/b27-26+
InChIKeyOEBMVCPGTIFLMQ-CYYJNZCTSA-N
XLogP4.82
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione with MolForge

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Related Compounds

4-amino-2-pentan-3-ylisoindole-1,3-dione;4-[(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one
CID 159732514
2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 59482186
4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507947
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)
CID 159066696
tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
CID 91612512
4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 154556530
2-(1-methoxybutan-2-yl)-4-(methylamino)isoindole-1,3-dione
CID 143507804
3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane
CID 143746300
4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507806
4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507975
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione
CID 143507895

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The IUPAC name of 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione (CID 143507778) is 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione.
What is the SMILES notation for 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The canonical SMILES for 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione is CCC(CC)N1C(=O)c2cccc(/N=N/C3=C(OC)C4C5C=CC(CC5)C4C3=O)c2C1=O.
What is the InChIKey of 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The InChIKey is OEBMVCPGTIFLMQ-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-15(5-2)28-24(30)16-7-6-8-17(20(16)25(28)31)26-27-21-22(29)18-13-9-11-14(12-10-13)19(18)23(21)32-3/h6-9,11,13-15,18-19H,4-5,10,12H2,1-3H3/b27-26+.
What are the key properties of 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione has a molecular weight of 433.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione is sourced from PubChem (CID 143507778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).