6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H35N3O6 — CID 4158732

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O
InChIInChI=1S/C36H35N3O6/c1-4-45-29-18-21(12-17-28(29)40)31-24-15-16-25-30(34(43)38(3)32(25)41)26(24)19-27-33(42)39(37-23-13-10-20(2)11-14-23)35(44)36(27,31)22-8-6-5-7-9-22/h5-15,17-18,25-27,30-31,37,40H,4,16,19H2,1-3H3
InChIKeyXXDCUALBUYGGLK-UHFFFAOYSA-N
MW605.69 g/mol
LogP4.71
Rot. Bonds6

About 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4158732) has the molecular formula C36H35N3O6 and a molecular weight of 605.69 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4158732
Molecular FormulaC36H35N3O6
Molecular Weight605.69 g/mol
Exact Mass605.25
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O
InChIInChI=1S/C36H35N3O6/c1-4-45-29-18-21(12-17-28(29)40)31-24-15-16-25-30(34(43)38(3)32(25)41)26(24)19-27-33(42)39(37-23-13-10-20(2)11-14-23)35(44)36(27,31)22-8-6-5-7-9-22/h5-15,17-18,25-27,30-31,37,40H,4,16,19H2,1-3H3
InChIKeyXXDCUALBUYGGLK-UHFFFAOYSA-N
XLogP4.71
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652896
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6652924
2-(4-acetylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4061994
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6652930
[3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 3611845
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653353
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651298
6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4062747
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3476015
2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5072433
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651379
2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4602287

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4158732) is 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XXDCUALBUYGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O6/c1-4-45-29-18-21(12-17-28(29)40)31-24-15-16-25-30(34(43)38(3)32(25)41)26(24)19-27-33(42)39(37-23-13-10-20(2)11-14-23)35(44)36(27,31)22-8-6-5-7-9-22/h5-15,17-18,25-27,30-31,37,40H,4,16,19H2,1-3H3.
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 605.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4158732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).