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

C48H53N5O8 — CID 159732514

IUPAC4-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
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C3=C(O)C4C5C=CC(CC5)C4C3=O)c2C1=O.CCC(CC)N1C(=O)c2cccc(N)c2C1=O.O=C1C=C(O)C2C3C=CC(CC3)C12
InChIInChI=1S/C24H25N3O4.C13H16N2O2.C11H12O2/c1-3-14(4-2)27-23(30)15-6-5-7-16(19(15)24(27)31)25-26-20-21(28)17-12-8-9-13(11-10-12)18(17)22(20)29;1-3-8(4-2)15-12(16)9-6-5-7-10(14)11(9)13(15)17;12-8-5-9(13)11-7-2-1-6(3-4-7)10(8)11/h5-9,12-14,17-18,28H,3-4,10-11H2,1-2H3;5-8H,3-4,14H2,1-2H3;1-2,5-7,10-12H,3-4H2/b26-25+;;
InChIKeyNBKGMQBOXFLYGB-LHPVOXLHSA-N
MW827.98 g/mol
LogP8.63
Rot. Bonds8

About 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

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 (PubChem CID 159732514) has the molecular formula C48H53N5O8 and a molecular weight of 827.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159732514
Molecular FormulaC48H53N5O8
Molecular Weight827.98 g/mol
Exact Mass827.39
IUPAC Name4-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
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C3=C(O)C4C5C=CC(CC5)C4C3=O)c2C1=O.CCC(CC)N1C(=O)c2cccc(N)c2C1=O.O=C1C=C(O)C2C3C=CC(CC3)C12
InChIInChI=1S/C24H25N3O4.C13H16N2O2.C11H12O2/c1-3-14(4-2)27-23(30)15-6-5-7-16(19(15)24(27)31)25-26-20-21(28)17-12-8-9-13(11-10-12)18(17)22(20)29;1-3-8(4-2)15-12(16)9-6-5-7-10(14)11(9)13(15)17;12-8-5-9(13)11-7-2-1-6(3-4-7)10(8)11/h5-9,12-14,17-18,28H,3-4,10-11H2,1-2H3;5-8H,3-4,14H2,1-2H3;1-2,5-7,10-12H,3-4H2/b26-25+;;
InChIKeyNBKGMQBOXFLYGB-LHPVOXLHSA-N
XLogP8.63
TPSA200.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.98
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)N1C(=O)c2cccc(/N=N/C3=C(O)C4C5C=CC(CC5)C4C3=O)c2C1=O.CCC(CC)N1C(=O)c2cccc(N)c2C1=O.O=C1C=C(O)C2C3C=CC(CC3)C12.
What is the InChIKey of 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?
The InChIKey is NBKGMQBOXFLYGB-LHPVOXLHSA-N. The full InChI is InChI=1S/C24H25N3O4.C13H16N2O2.C11H12O2/c1-3-14(4-2)27-23(30)15-6-5-7-16(19(15)24(27)31)25-26-20-21(28)17-12-8-9-13(11-10-12)18(17)22(20)29;1-3-8(4-2)15-12(16)9-6-5-7-10(14)11(9)13(15)17;12-8-5-9(13)11-7-2-1-6(3-4-7)10(8)11/h5-9,12-14,17-18,28H,3-4,10-11H2,1-2H3;5-8H,3-4,14H2,1-2H3;1-2,5-7,10-12H,3-4H2/b26-25+;;.
What are the key properties of 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?
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 has a molecular weight of 827.98 g/mol, XLogP of 8.63, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159732514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).