2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 3351563

IUPAC2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3c3c(O)cccc3OC)C2C1=O
InChIInChI=1S/C36H35N3O6/c1-4-38-32(41)24-18-17-23-25(29(24)34(38)43)19-26-33(42)39(37-22-15-13-20(2)14-16-22)35(44)36(26,21-9-6-5-7-10-21)31(23)30-27(40)11-8-12-28(30)45-3/h5-17,24-26,29,31,37,40H,4,18-19H2,1-3H3
InChIKeyYOYDTCXHXSWXHJ-UHFFFAOYSA-N
MW605.69 g/mol
LogP4.71
Rot. Bonds6

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

2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 3351563) has the molecular formula C36H35N3O6 and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 Name2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3351563
Molecular FormulaC36H35N3O6
Molecular Weight605.69 g/mol
Exact Mass605.25
IUPAC Name2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3c3c(O)cccc3OC)C2C1=O
InChIInChI=1S/C36H35N3O6/c1-4-38-32(41)24-18-17-23-25(29(24)34(38)43)19-26-33(42)39(37-22-15-13-20(2)14-16-22)35(44)36(26,21-9-6-5-7-10-21)31(23)30-27(40)11-8-12-28(30)45-3/h5-17,24-26,29,31,37,40H,4,18-19H2,1-3H3
InChIKeyYOYDTCXHXSWXHJ-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'}

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Related Compounds

2-ethyl-6-(2-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 3482094
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649171
6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 3428632
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 6651528
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-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 6651328
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-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]-2-hydroxybenzoic acid
CID 6652247
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652987
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-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 6651313
(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,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653807
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-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]butanoic acid
CID 6651329
(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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 2-ethyl-6-(2-hydroxy-6-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 3351563) is 2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3c3c(O)cccc3OC)C2C1=O.
What is the InChIKey of 2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 YOYDTCXHXSWXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O6/c1-4-38-32(41)24-18-17-23-25(29(24)34(38)43)19-26-33(42)39(37-22-15-13-20(2)14-16-22)35(44)36(26,21-9-6-5-7-10-21)31(23)30-27(40)11-8-12-28(30)45-3/h5-17,24-26,29,31,37,40H,4,18-19H2,1-3H3.
What are the key properties of 2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-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 3351563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).