2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C22H26N2O4 — CID 59086297

IUPAC2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCC1(C)CC(n2c(=O)c3cc4c(=O)n(C)c(=O)c4cc3c2=O)CC(C)(C)C1
InChIInChI=1S/C22H26N2O4/c1-6-22(4)10-12(9-21(2,3)11-22)24-19(27)15-7-13-14(8-16(15)20(24)28)18(26)23(5)17(13)25/h7-8,12H,6,9-11H2,1-5H3
InChIKeyJKMQWDYCQBJNRI-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.62
Rot. Bonds2

About 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 59086297) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID59086297
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCC1(C)CC(n2c(=O)c3cc4c(=O)n(C)c(=O)c4cc3c2=O)CC(C)(C)C1
InChIInChI=1S/C22H26N2O4/c1-6-22(4)10-12(9-21(2,3)11-22)24-19(27)15-7-13-14(8-16(15)20(24)28)18(26)23(5)17(13)25/h7-8,12H,6,9-11H2,1-5H3
InChIKeyJKMQWDYCQBJNRI-UHFFFAOYSA-N
XLogP2.62
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

N,N'-Trimethylenediphthalimide
CID 248109
3-(1,3-Dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 167962
2-(2-Hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 1076643
2-Cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 5309879
1,4-Diphthalimido-2-butyne
CID 232728
2,6-Bis-(3-hydroxy-propyl)-pyrrolo(3,4-F)isoindole-1,3,5,7-tetraone
CID 1976787
Heptane-1,7-bis(dimethyl-3'-phthalimidopropylammonium)
CID 168057
Dimethyl-W84
CID 10350027
2-[7-Oxo-7-(3-phenyl-1-pyrrolidinyl)heptyl]isoindole-1,3-dione
CID 3148600
N-(4-methylbenzyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 16193483
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943321
3-Oxo-2-(3-phenylpropyl)isoindoline-4-carboxamide
CID 73774806

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 59086297) is 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCC1(C)CC(n2c(=O)c3cc4c(=O)n(C)c(=O)c4cc3c2=O)CC(C)(C)C1.
What is the InChIKey of 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is JKMQWDYCQBJNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-6-22(4)10-12(9-21(2,3)11-22)24-19(27)15-7-13-14(8-16(15)20(24)28)18(26)23(5)17(13)25/h7-8,12H,6,9-11H2,1-5H3.
What are the key properties of 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 382.46 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-3,5,5-trimethylcyclohexyl)-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 59086297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).