2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C25H28N2O5 — CID 4188630

IUPAC2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCN1C(=O)C2CC=C3C(CC4C(=O)N(CC)C(=O)C4C3c3ccc(O)c(C)c3)C2C1=O
InChIInChI=1S/C25H28N2O5/c1-4-26-22(29)15-8-7-14-16(20(15)24(26)31)11-17-21(25(32)27(5-2)23(17)30)19(14)13-6-9-18(28)12(3)10-13/h6-7,9-10,15-17,19-21,28H,4-5,8,11H2,1-3H3
InChIKeyJIUSVZVJGULYPG-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.38
Rot. Bonds3

About 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4188630) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4188630
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCN1C(=O)C2CC=C3C(CC4C(=O)N(CC)C(=O)C4C3c3ccc(O)c(C)c3)C2C1=O
InChIInChI=1S/C25H28N2O5/c1-4-26-22(29)15-8-7-14-16(20(15)24(26)31)11-17-21(25(32)27(5-2)23(17)30)19(14)13-6-9-18(28)12(3)10-13/h6-7,9-10,15-17,19-21,28H,4-5,8,11H2,1-3H3
InChIKeyJIUSVZVJGULYPG-UHFFFAOYSA-N
XLogP2.38
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,8-diethyl-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3270531
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-diethyl-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638355
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6638538
6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5235634
dimethyl 6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate
CID 4172313
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638518
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638530
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-2,8-bis(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638529
(3aS,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661027
2,8-bis(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4125308
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methoxyphenyl)-2,8-bis(thiophen-2-ylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638852
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638441

Frequently Asked Questions

What is the IUPAC name of 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4188630) is 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4C(=O)N(CC)C(=O)C4C3c3ccc(O)c(C)c3)C2C1=O.
What is the InChIKey of 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is JIUSVZVJGULYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-26-22(29)15-8-7-14-16(20(15)24(26)31)11-17-21(25(32)27(5-2)23(17)30)19(14)13-6-9-18(28)12(3)10-13/h6-7,9-10,15-17,19-21,28H,4-5,8,11H2,1-3H3.
What are the key properties of 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 436.51 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4188630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).